Datasets:
Dataset Viewer
chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | atomic_numbers
sequence | elements
sequence | elements_ratios
sequence | nelements
int32 | nsites
int32 | cell
sequence | positions
sequence | pbc
sequence | dimension_types
sequence | nperiodic_dimensions
int32 | structure_hash
string | multiplicity
int32 | software
string | method
string | adsorption_energy
float64 | atomic_forces
sequence | atomization_energy
float64 | cauchy_stress
sequence | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | energy
float64 | formation_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | property_object_metadata
string | property_object_metadata_id
string | property_object_last_modified
timestamp[ns] | property_object_hash
string | property_object_id
string | configuration_metadata
string | configuration_metadata_id
string | configuration_labels
sequence | configuration_names
sequence | configuration_dataset_ids
sequence | configuration_last_modified
timestamp[ns] | configuration_hash
string | configuration_id
string | dataset_name
string | dataset_authors
sequence | dataset_description
string | dataset_elements
sequence | dataset_nelements
int32 | dataset_nproperty_objects
int64 | dataset_nconfigurations
int32 | dataset_nsites
int64 | dataset_adsorption_energy_count
int64 | dataset_atomic_forces_count
int64 | dataset_atomization_energy_count
int64 | dataset_cauchy_stress_count
int64 | dataset_electronic_band_gap_count
int64 | dataset_energy_count
int64 | dataset_energy_mean
float64 | dataset_energy_variance
float64 | dataset_formation_energy_count
int64 | dataset_last_modified
timestamp[ns] | dataset_dimension_types
sequence | dataset_nperiodic_dimensions
sequence | dataset_publication_year
string | dataset_total_elements_ratios
sequence | dataset_license
string | dataset_links
string | dataset_doi
string | dataset_hash
string | dataset_id
string | dataset_extended_id
string |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
4.85679292678833,
0,
0
],
[
2.5145230293273926,
4.168930530548096,
0
],
[
-0.12917357683181763,
-0.23616881668567657,
7.896613597869873
]
] |
[
[
5.967440128326416,
1.848770022392273,
7.884650230407715
],
[
2.3701000213623047,
-0.10203000158071518,
3.9338200092315674
],
[
3.696820020675659,
2.0799500942230225,
0.012140000239014626
],
[
2.4486498832702637,
0.002259999979287386,
0.001550000044517219
],
[
3.6005699634552,
1.985640048980713,
3.968130111694336
],
[
1.1974899768829346,
1.9617300033569336,
3.9303700923919678
],
[
2.3806300163269043,
2.5956900119781494,
5.9323601722717285
],
[
7.298669815063477,
4.043449878692627,
3.9546899795532227
],
[
2.4434499740600586,
2.7401700019836426,
1.9630999565124512
],
[
4.728750228881836,
-0.2340400069952011,
7.865310192108154
],
[
1.133139967918396,
0.5127900242805481,
5.9077301025390625
],
[
4.840869903564453,
2.606529951095581,
5.934529781341553
],
[
4.904160022735596,
2.70743989944458,
1.9670000076293945
],
[
3.551909923553467,
0.5115000009536743,
5.915470123291016
],
[
3.6067399978637695,
0.5910599827766418,
1.9846199750900269
],
[
1.2065500020980835,
0.6502599716186523,
1.9988700151443481
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1955870025965435222307354008661336345340407139317275273869505456723166928635045485411516807095956741620303225879731528546916046146923492620335322935773298
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.4254159927368164,
-0.16856099665164948,
0.17163899540901184
],
[
-0.045777998864650726,
-0.3084529936313629,
0.23894299566745758
],
[
-0.17489099502563477,
0.09833800047636032,
-0.04474800080060959
],
[
-0.3298639953136444,
0.16046999394893646,
0.031106000766158104
],
[
0.4493660032749176,
-0.1070920005440712,
-0.28659600019454956
],
[
-0.21028099954128265,
0.2167939990758896,
0.3597719967365265
],
[
0.16043700277805328,
-0.08850099891424179,
-0.09053900092840195
],
[
0.07863400131464005,
0.26109498739242554,
-0.01205000001937151
],
[
0.45430201292037964,
-0.35660699009895325,
-0.05343399941921234
],
[
0.26722100377082825,
0.022810999304056168,
0.4521090090274811
],
[
-0.05429600179195404,
-0.0870790034532547,
0.04465600103139877
],
[
-0.42057299613952637,
-0.12453100085258484,
-0.29862600564956665
],
[
-0.6590049862861633,
-0.08598099648952484,
0.12050700187683105
],
[
0.06474100053310394,
0.19319699704647064,
0.026836000382900238
],
[
0.2522130012512207,
0.7630370259284973,
-0.08580800145864487
],
[
-0.2582879960536957,
-0.3895759880542755,
-0.5738769769668579
]
] | null |
[
[
38.99919891357422,
-2.6412928104400635,
1.3255338668823242
],
[
-2.6412928104400635,
41.05466842651367,
2.3273227214813232
],
[
1.3255338668823242,
2.3273227214813232,
41.66444778442383
]
] | true | null | null | -55.950104 | null | 0.445219 | 0.808208 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:21:46 |
10539946288376117575839504026454495315511453255947320348007502939276190825518360922445214701886930152249532113643729005911721605310702818751483761962732133
|
PO_1053994628837611757583950
| null | null | null |
[
"deepmd_set.000_1167"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:28 |
10005400937030649314384941545611706247353966130278538460080437861858134117992536375329340395941504889696286122574392845250405523407771840702732944311881730
|
CO_1000540093703064931438494
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
7.628360748291016,
0,
0
],
[
0.1283547282218933,
7.446590423583984,
0
],
[
0.11155024915933609,
0.09051604568958282,
7.464718818664551
]
] |
[
[
0.1932400017976761,
3.885859966278076,
3.691390037536621
],
[
3.5025899410247803,
3.800309896469116,
7.399310111999512
],
[
2.1751599311828613,
1.530060052871704,
3.8554298877716064
],
[
0.2997699975967407,
1.7864199876785278,
5.606919765472412
],
[
5.464079856872559,
3.8530800342559814,
5.527050018310547
],
[
5.965519905090332,
0.03936000168323517,
1.9405200481414795
],
[
1.8783299922943115,
3.732599973678589,
5.462049961090088
],
[
3.942270040512085,
3.5224900245666504,
3.684799909591675
],
[
4.091569900512695,
0.17689000070095062,
7.368070125579834
],
[
0.44391000270843506,
7.4137701988220215,
7.343639850616455
],
[
5.75,
3.952169895172119,
1.7906700372695923
],
[
0.20047999918460846,
7.45842981338501,
3.720900058746338
],
[
1.714020013809204,
0.4056299924850464,
1.7982699871063232
],
[
0.18240000307559967,
5.58581018447876,
5.749790191650391
],
[
3.861299991607666,
1.8055800199508667,
5.7813401222229
],
[
3.9506900310516357,
1.8939100503921509,
1.8588500022888184
],
[
2.1516599655151367,
3.51921010017395,
1.94159996509552
],
[
1.9222400188446045,
2.0106399059295654,
7.229380130767822
],
[
5.858089923858643,
5.615960121154785,
3.7757699489593506
],
[
5.98445987701416,
2.073090076446533,
7.398260116577148
],
[
4.3231000900268555,
7.463600158691406,
3.4579100608825684
],
[
2.3230199813842773,
5.652259826660156,
3.3739500045776367
],
[
2.3835299015045166,
7.479990005493164,
5.463389873504639
],
[
3.721359968185425,
5.61253023147583,
1.7508100271224976
],
[
5.613800048828125,
5.700210094451904,
0.0921500027179718
],
[
5.944809913635254,
2.0843000411987305,
4.098710060119629
],
[
0.14934000372886658,
3.7470901012420654,
0.2804099917411804
],
[
7.624959945678711,
1.9397399425506592,
2.105210065841675
],
[
1.8907400369644165,
5.530360221862793,
0.20709000527858734
],
[
5.990829944610596,
0.17994999885559082,
5.591460227966309
],
[
7.642020225524902,
5.721529960632324,
2.1473400592803955
],
[
3.569610118865967,
5.5418500900268555,
5.400829792022705
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11129983030792328103045480013570980411142178381546177374625752294815604084007063511243927267209340602590688438741969149773225396687882357034030254142639185
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.24743999540805817,
-0.3134630024433136,
0.30295300483703613
],
[
1.6617159843444824,
0.06673900038003922,
-0.33915001153945923
],
[
-0.13656899333000183,
1.8811719417572021,
-1.098708987236023
],
[
-0.7167609930038452,
0.3271610140800476,
-0.6176390051841736
],
[
0.5909439921379089,
0.630020022392273,
1.1668089628219604
],
[
-0.3492879867553711,
0.5547469854354858,
-0.9500210285186768
],
[
0.277862012386322,
0.11594100296497345,
-0.08969499915838242
],
[
-0.3352450132369995,
0.5300639867782593,
0.07274399697780609
],
[
-0.4985719919204712,
-0.42455700039863586,
0.9331750273704529
],
[
-0.7623770236968994,
0.5197970271110535,
0.3491309881210327
],
[
-0.05623200163245201,
-0.6672639846801758,
0.34160301089286804
],
[
0.1938689947128296,
0.20179800689220428,
0.8652399778366089
],
[
0.9978920221328735,
-1.2069259881973267,
-0.397026002407074
],
[
-0.19116400182247162,
-0.11799100041389465,
-0.4288659989833832
],
[
0.7422500252723694,
1.0789799690246582,
-1.094596028327942
],
[
0.4166800081729889,
-0.3245910108089447,
-0.5559049844741821
],
[
-0.9632229804992676,
0.08663500100374222,
0.43151599168777466
],
[
0.2128400057554245,
-0.6047430038452148,
1.22611403465271
],
[
-0.17440399527549744,
-0.21085399389266968,
0.3842869997024536
],
[
-0.08064199984073639,
-0.08882299810647964,
0.19992800056934357
],
[
-0.9566159844398499,
0.14995400607585907,
0.9847490191459656
],
[
-2.0740489959716797,
0.1913599967956543,
1.6302330493927002
],
[
-1.0585119724273682,
-0.8115360140800476,
1.3319979906082153
],
[
2.0321929454803467,
0.060874998569488525,
-1.289320945739746
],
[
0.7182409763336182,
-0.3805060088634491,
-0.6026480197906494
],
[
-0.003898999886587262,
-0.549157977104187,
-1.166767954826355
],
[
-0.32615000009536743,
0.10576000064611435,
-0.34245601296424866
],
[
-0.5177050232887268,
0.6604359745979309,
-0.36175599694252014
],
[
-0.18194299936294556,
0.4291220009326935,
-0.36434999108314514
],
[
-0.39713698625564575,
-0.6738409996032715,
0.3383600115776062
],
[
0.8502240180969238,
-0.6809999942779541,
-1.4290930032730103
],
[
1.3332170248031616,
-0.5353099703788757,
0.5691580176353455
]
] | null |
[
[
-13.282454490661621,
-4.849033355712891,
-0.9381847977638245
],
[
-4.849033355712891,
-9.425032615661621,
-2.5498604774475098
],
[
-0.9381847977638245,
-2.5498604774475098,
-10.302911758422852
]
] | true | null | null | -113.287369 | null | 1.163968 | 2.644987 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:12:25 |
1490130955730312166012532022996329416811439555716774811790370519607530072901399616435886594937835233699329965868112404517608315977463969911936443378504131
|
PO_1490130955730312166012532
| null | null | null |
[
"data.000_set.000_86"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:27 |
10011715219750352194538461295951703225251271297004366967928457539178462156929455447561608649701146739702375319117315060894062082519402903642740199978389399
|
CO_1001171521975035219453846
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu12
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 12 |
[
[
2.466421127319336,
0,
0
],
[
0.07774730026721954,
4.151399612426758,
0
],
[
-0.029082434251904488,
0.21352973580360413,
15.560450553894043
]
] |
[
[
0.08590000122785568,
4.233699798583984,
8.056909561157227
],
[
1.2635300159454346,
3.553719997406006,
6.061759948730469
],
[
2.4628500938415527,
1.5323400497436523,
10.106399536132812
],
[
0.039250001311302185,
0.09940999746322632,
4.026370048522949
],
[
1.2703499794006348,
2.318819999694824,
15.553999900817871
],
[
2.4039299488067627,
0.22633999586105347,
15.536999702453613
],
[
1.242859959602356,
2.1096999645233154,
3.987639904022217
],
[
1.2952500581741333,
3.5908000469207764,
10.05270004272461
],
[
0.040070001035928726,
1.4091099500656128,
1.980080008506775
],
[
1.2664400339126587,
3.4634599685668945,
2.0234999656677246
],
[
1.2657099962234497,
2.1756999492645264,
8.0829496383667
],
[
2.462869882583618,
1.464110016822815,
6.05757999420166
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1166114528591984635842595701214608458640269783732070862591011758056325728134280923112625811596829147946624283100835159250564768452580591236295493391130580
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.16544599831104279,
0.2733060121536255,
0.19303399324417114
],
[
0.1998710036277771,
-0.22831100225448608,
-0.33375999331474304
],
[
0.14361900091171265,
-0.25633901357650757,
0.7250949740409851
],
[
-0.38217198848724365,
-0.7866290211677551,
0.06002100184559822
],
[
-0.22539299726486206,
-0.1376049965620041,
-0.9469329714775085
],
[
0.16764600574970245,
0.06965799629688263,
-0.7045180201530457
],
[
0.21691599488258362,
0.5790510177612305,
0.48075100779533386
],
[
-0.059094998985528946,
0.24563300609588623,
1.0229790210723877
],
[
-0.12916900217533112,
-0.18204399943351746,
-0.07127600163221359
],
[
0.2498050034046173,
0.43380001187324524,
-0.2589559853076935
],
[
-0.03198700025677681,
-0.3389450013637543,
-0.05655699968338013
],
[
0.015406000427901745,
0.32842299342155457,
-0.10988099873065948
]
] | null |
[
[
18.424631118774414,
-1.7707668542861938,
0.14185024797916412
],
[
-1.7707668542861938,
23.37273597717285,
-0.39946886897087097
],
[
0.14185024797916412,
-0.39946886897087097,
17.22523307800293
]
] | true | null | null | -41.467762 | null | 0.626715 | 1.053714 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:14:23 |
9585603264694249184921127829891859782242627749076696744159120584857280238880979359544183542078892220763870061409307635644728047889197739144783393145514396
|
PO_9585603264694249184921127
| null | null | null |
[
"data.049_set.000_35"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:28 |
10013243606875776113100765650376782181846562411137433172944648451146651772596552645245389505437962521078469480462223241122223691586987599805168604837868157
|
CO_1001324360687577611310076
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.333463668823242,
0,
0
],
[
-0.007097587920725346,
5.120237350463867,
0
],
[
0.11542371660470963,
-0.12152716517448425,
5.17024040222168
]
] |
[
[
4.079780101776123,
1.1837400197982788,
3.880690097808838
],
[
4.034329891204834,
3.830310106277466,
1.286520004272461
],
[
1.430459976196289,
1.1768499612808228,
3.869110107421875
],
[
5.443019866943359,
-0.11123999953269958,
5.169980049133301
],
[
5.3645100593566895,
5.0284199714660645,
2.5687201023101807
],
[
0.11711999773979187,
2.4592199325561523,
5.1597700119018555
],
[
2.7819199562072754,
2.439340114593506,
5.165589809417725
],
[
1.3955299854278564,
3.75777006149292,
3.8710999488830566
],
[
5.377289772033691,
2.4765501022338867,
2.570580005645752
],
[
2.767009973526001,
2.531519889831543,
2.5931999683380127
],
[
4.076889991760254,
3.743299961090088,
3.8979299068450928
],
[
1.3708000183105469,
1.2500499486923218,
1.2873200178146362
],
[
1.377210021018982,
3.813199996948242,
1.3127599954605103
],
[
4.023439884185791,
1.2415599822998047,
1.2906800508499146
],
[
2.6907100677490234,
5.030320167541504,
2.587209939956665
],
[
2.664030075073242,
0.01582000032067299,
0.015010000206530094
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11096520376010050068366037602372762125162775241469821525409267074841289522899672641338277120046727655787903211958225792359555540411147832203031807269105367
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.11163199692964554,
-0.17980000376701355,
-0.20306800305843353
],
[
-0.23289600014686584,
-0.4110110104084015,
-0.24824899435043335
],
[
-0.2805899977684021,
0.37240099906921387,
-0.16129900515079498
],
[
0.3552190065383911,
0.008952000178396702,
-0.026525000110268593
],
[
0.2502090036869049,
0.7128810286521912,
0.4087429940700531
],
[
0.10916099697351456,
-0.4809249937534332,
0.26690399646759033
],
[
-0.20731599628925323,
0.11387699842453003,
0.14774499833583832
],
[
0.19740299880504608,
-0.3067919909954071,
0.1766979992389679
],
[
0.15497399866580963,
0.26619601249694824,
0.232696995139122
],
[
-0.7346069812774658,
-0.6533349752426147,
-0.11381199955940247
],
[
0.2219340056180954,
0.3459649980068207,
-0.11080300062894821
],
[
-0.14717799425125122,
0.2708300054073334,
0.39375999569892883
],
[
-0.4270530045032501,
-0.4354259967803955,
-0.5759429931640625
],
[
-0.08251699805259705,
0.17765499651432037,
0.0930899977684021
],
[
0.7676489949226379,
0.6554200053215027,
0.12421499937772751
],
[
-0.056078001856803894,
-0.456494003534317,
-0.40397199988365173
]
] | null |
[
[
82.70912170410156,
0.09868869185447693,
-5.776216506958008
],
[
0.09868869185447693,
82.36322021484375,
5.603936195373535
],
[
-5.776216506958008,
5.603936195373535,
82.3369140625
]
] | true | null | null | -47.828854 | null | 0.547938 | 1.017 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:14:48 |
773296745598670638264915854040454885981170924209003457181467760707679324778889061110594819792076182671402436222582835865263842961491768927754686437172866
|
PO_7732967455986706382649158
| null | null | null |
[
"deepmd_set.000_768"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:27 |
10023362341350522953057812996616320048714808098790381345814567447551588300594538663294559966453472695624515668252086645029770308848453164525465608759848394
|
CO_1002336234135052295305781
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.018970012664795,
0,
0
],
[
0,
3.5831189155578613,
0
],
[
-0.000005091999810247216,
0,
17.03793716430664
]
] |
[
[
0.028459999710321426,
0.020230000838637352,
16.737060546875
],
[
2.5541799068450928,
0.04560999944806099,
16.712509155273438
],
[
2.4591000080108643,
3.5588600635528564,
7.797100067138672
],
[
1.2988500595092773,
1.8030799627304077,
0.963129997253418
],
[
1.2229199409484863,
1.768180012702942,
6.449979782104492
],
[
2.530179977416992,
0.026990000158548355,
2.3135299682617188
],
[
2.5155699253082275,
3.5667800903320312,
5.071380138397217
],
[
0.005669999867677689,
3.560080051422119,
5.07519006729126
],
[
3.74249005317688,
1.7576899528503418,
9.124529838562012
],
[
3.744539976119995,
1.7701900005340576,
6.475210189819336
],
[
1.2161699533462524,
1.7755999565124512,
9.111200332641602
],
[
3.821160078048706,
1.818160057067871,
0.9968500137329102
],
[
0.02538999915122986,
0.030859999358654022,
2.3195700645446777
],
[
4.959909915924072,
3.5634799003601074,
7.813640117645264
],
[
1.2472699880599976,
1.7979600429534912,
3.7067599296569824
],
[
3.763969898223877,
1.8043800592422485,
3.6768500804901123
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10637543677445322576068653357855670688144596753339200138623462848058023351694333806996486574787443926694091661552015976913640174279833651788690606725445909
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.07975099980831146,
0.0004039999912492931,
0.2847999930381775
],
[
-0.02986600063741207,
-0.09598000347614288,
0.3898650109767914
],
[
0.024184999987483025,
0.008983000181615353,
0.18998600542545319
],
[
0.030911000445485115,
0.12627199292182922,
-0.08673399686813354
],
[
0.06631699949502945,
0.014905000105500221,
-0.16304999589920044
],
[
-0.01784300059080124,
-0.07533799856901169,
0.2272070050239563
],
[
-0.016416000202298164,
0.0556269995868206,
0.07549700140953064
],
[
-0.09617699682712555,
0.09247200191020966,
0.06542599946260452
],
[
-0.13427799940109253,
0.04387500137090683,
-0.40952301025390625
],
[
-0.06966099888086319,
0.005998999811708927,
-0.2908569872379303
],
[
0.05146700143814087,
-0.02352299913764,
-0.4115400016307831
],
[
-0.16668899357318878,
0.0215659998357296,
-0.21873000264167786
],
[
0.030590999871492386,
-0.09954799711704254,
0.24716700613498688
],
[
0.14717400074005127,
-0.026079000905156136,
0.12925399839878082
],
[
0.09746500104665756,
-0.01284599956125021,
-0.08957099914550781
],
[
0.0030690000858157873,
-0.03678800165653229,
0.06080299988389015
]
] | null |
[
[
-0.030336661264300346,
-0.01031748577952385,
0.23288258910179138
],
[
-0.01031748577952385,
-5.911215782165527,
0.5381654500961304
],
[
0.23288258910179138,
0.5381654500961304,
-7.035464286804199
]
] | true | null | null | -55.846085 | null | 0.237526 | 0.433203 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:01:58 |
9471175386779205799749146079836189435309112942685769851451642117237727747136894054823821319133542207431583089889793914132023526009147049505411980865153139
|
PO_9471175386779205799749146
| null | null | null |
[
"data.040_set.000_93"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:28 |
10026466591682890032395680238431881483833365423737194356436754240052662297977548352290153114973088957622353659370144467027800968246488974823714798487990770
|
CO_1002646659168289003239568
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.195479869842529,
2.9791770692334814e-23,
-6.660221356326374e-23
],
[
-8.940000384427549e-7,
5.195480823516846,
2.6244957399152518e-23
],
[
-7.149997145461384e-7,
-0.00000204499929168378,
5.195476531982422
]
] |
[
[
2.6006197929382324,
0.0006497136782854795,
2.590620279312134
],
[
3.9029195308685303,
1.2988395690917969,
3.9007904529571533
],
[
0.001579776406288147,
2.598939895629883,
0.00023051183961797506
],
[
1.297049641609192,
1.2978793382644653,
3.8894903659820557
],
[
1.3047298192977905,
1.2989498376846313,
1.297790288925171
],
[
5.193859100341797,
5.190609455108643,
5.185831546783447
],
[
3.8965892791748047,
3.896289587020874,
3.900421142578125
],
[
0.001329820486716926,
0.006039487197995186,
2.6055400371551514
],
[
1.287649393081665,
3.8964593410491943,
3.896570920944214
],
[
2.589869737625122,
0.002459200331941247,
5.192620277404785
],
[
2.598639726638794,
2.6023201942443848,
0.0023406909313052893
],
[
3.894139528274536,
3.894390106201172,
1.3001409769058228
],
[
1.2947396039962769,
3.888859748840332,
1.3041908740997314
],
[
5.193649768829346,
2.5949599742889404,
2.594700813293457
],
[
2.603219509124756,
2.602649688720703,
2.601130723953247
],
[
3.903249740600586,
1.2980600595474243,
1.301390528678894
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8071632002481774197116287893650890940392996427412147349579448540098256074101336464590900680060314246806142606777246063227187031186011384202605959632982953
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.028714008629322052,
-0.0471920371055603,
0.1791599839925766
],
[
-0.22203600406646729,
0.041441984474658966,
-0.016303006559610367
],
[
-0.0014959948603063822,
-0.08493400365114212,
0.030969982966780663
],
[
0.14134398102760315,
0.1281759887933731,
0.12018003314733505
],
[
-0.12619799375534058,
-0.004578008782118559,
-0.00986400991678238
],
[
0.06995196640491486,
0.09510093927383423,
0.3322320282459259
],
[
-0.05616099387407303,
0.02305801399052143,
-0.09254799783229828
],
[
-0.052112970501184464,
-0.15728095173835754,
-0.24996303021907806
],
[
0.2734690010547638,
-0.05025595799088478,
-0.08737899363040924
],
[
0.09984100610017776,
-0.0735979974269867,
0.041419994086027145
],
[
-0.04614098370075226,
-0.11393798142671585,
-0.0963430255651474
],
[
0.11818099021911621,
0.15437202155590057,
-0.0513879619538784
],
[
0.011344985105097294,
0.2078150063753128,
-0.05005795881152153
],
[
-0.010764007456600666,
0.03925298526883125,
0.060714006423950195
],
[
-0.06703099608421326,
-0.11714701354503632,
0.03640597313642502
],
[
-0.10341298580169678,
-0.04024298116564751,
-0.14718101918697357
]
] | null |
[
[
84.44648742675781,
0.00628566462546587,
0.004721471574157476
],
[
0.00628566462546587,
84.45112609863281,
0.005160007160156965
],
[
0.004721471574157476,
0.005160007160156965,
84.44781494140625
]
] | true | null | null | -47.496403 | null | 0.188153 | 0.352584 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:35:08 |
3838828573662358701077813002690049882940959312815541489224460642978882555957257048895642194658507847650560505717026588959179535085123113297346303295485394
|
PO_3838828573662358701077813
| null | null | null |
[
"deepmd_set.000_602"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:27 |
10033799882402864313863906619690762592993789830060890990722350687514260907478109109568445385004462277443766994562076891165518915508220197217122641986926846
|
CO_1003379988240286431386390
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.541358947753906,
0,
0
],
[
-0.08592172712087631,
5.614085674285889,
0
],
[
0.12743622064590454,
0.10878514498472214,
5.559157371520996
]
] |
[
[
4.123859882354736,
4.245790004730225,
1.3873200416564941
],
[
0.026690000668168068,
2.8581700325012207,
2.7797799110412598
],
[
1.4570200443267822,
1.4833999872207642,
4.182929992675781
],
[
1.3242900371551514,
4.229410171508789,
1.402999997138977
],
[
2.8709399700164795,
2.9170899391174316,
5.558469772338867
],
[
5.453979969024658,
5.612370014190674,
0.00394000019878149
],
[
-0.036979999393224716,
2.810849905014038,
0.00033999999868683517
],
[
5.517580032348633,
5.664140224456787,
2.784250020980835
],
[
2.786789894104004,
2.870919942855835,
2.7846999168395996
],
[
4.17510986328125,
1.4396599531173706,
1.3790299892425537
],
[
1.4049999713897705,
1.415410041809082,
1.3775800466537476
],
[
2.907210111618042,
0.11509999632835388,
5.551420211791992
],
[
2.753119945526123,
5.664629936218262,
2.775360107421875
],
[
1.4124699831008911,
4.298120021820068,
4.1622700691223145
],
[
4.180679798126221,
4.282790184020996,
4.172299861907959
],
[
4.222720146179199,
1.4843499660491943,
4.158979892730713
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12300766209526377502992387962582786487672596121520486605940886623714067191280443629332789386986926045359769024998858415342682756443861899923706507460899917
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.013481000438332558,
-0.0992169976234436,
0.04880699887871742
],
[
-0.07889000326395035,
-0.1065789982676506,
0.04611299932003021
],
[
0.05255899950861931,
0.016535000875592232,
-0.132533997297287
],
[
0.3542259931564331,
0.13907000422477722,
-0.22093500196933746
],
[
-0.2267410010099411,
0.0431240014731884,
0.0750029981136322
],
[
-0.03606399893760681,
-0.004860999993979931,
-0.1041179969906807
],
[
-0.03486799821257591,
-0.02648800052702427,
-0.06061900034546852
],
[
-0.041131000965833664,
0.1277949959039688,
-0.0033549999352544546
],
[
-0.018126999959349632,
-0.11905299872159958,
-0.1143300011754036
],
[
-0.07053600251674652,
-0.06224000081419945,
0.16684800386428833
],
[
-0.03516300022602081,
0.12594300508499146,
0.11562199890613556
],
[
-0.11275099962949753,
-0.1908160001039505,
0.12046200037002563
],
[
-0.03652900084853172,
0.052028000354766846,
-0.02536799944937229
],
[
0.05914599820971489,
-0.021285999566316605,
0.12133699655532837
],
[
0.12343200296163559,
0.0916529968380928,
-0.05921800062060356
],
[
0.11288099735975266,
0.03405600041151047,
0.027470000088214874
]
] | null |
[
[
21.072839736938477,
2.6113321781158447,
-3.71882700920105
],
[
2.6113321781158447,
21.55837059020996,
-3.3274056911468506
],
[
-3.71882700920105,
-3.3274056911468506,
21.409812927246094
]
] | true | null | null | -57.866325 | null | 0.167044 | 0.440033 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:32:44 |
5990899965712089516906103512015332173948053657865203855533431146677184249872886129124942680378694845390712031395710089974910971049471898229389394153933786
|
PO_5990899965712089516906103
| null | null | null |
[
"deepmd_set.000_1543"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:27 |
10036234335107930953132057490990133600886630081194424932485384489434242503834703843664471396957709935675484055071989747914628458131815634714385166302810677
|
CO_1003623433510793095313205
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
4.758164405822754,
0,
0
],
[
2.321343421936035,
3.8994622230529785,
0
],
[
-0.010149826295673847,
0.11908040940761566,
7.635960578918457
]
] |
[
[
1.205899953842163,
0.6902099847793579,
5.750370025634766
],
[
4.74744987487793,
0.009510000236332417,
0.018149999901652336
],
[
4.749120235443115,
2.611920118331909,
1.9018199443817139
],
[
2.357330083847046,
2.634429931640625,
1.9073400497436523
],
[
1.1828399896621704,
0.660319983959198,
1.9050699472427368
],
[
3.5727200508117676,
0.7408499717712402,
5.747119903564453
],
[
2.3534300327301025,
2.6626598834991455,
5.7268500328063965
],
[
5.874430179595947,
1.9711600542068481,
0.005189999938011169
],
[
3.50816011428833,
2.0347700119018555,
3.815700054168701
],
[
5.904669761657715,
2.038480043411255,
3.7834200859069824
],
[
2.3871400356292725,
0.07360000163316727,
3.801569938659668
],
[
3.5556700229644775,
0.6770700216293335,
1.9336400032043457
],
[
4.7309699058532715,
2.6769299507141113,
5.6867499351501465
],
[
3.5143699645996094,
2.078279972076416,
7.632979869842529
],
[
4.7457499504089355,
0.07797999680042267,
3.8031399250030518
],
[
4.650259971618652,
3.8843801021575928,
0.0515500009059906
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
13083219760055278101670020851336640995864376495889264442662677579621803125576758359707526751044040297566968640410857461581247987044790592538483048200602738
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.2542159855365753,
0.5422750115394592,
-0.4475899934768677
],
[
-0.5120300054550171,
0.12155000120401382,
-0.291949987411499
],
[
-0.4283919930458069,
-0.285955011844635,
0.36463698744773865
],
[
-0.08760999888181686,
-0.5685279965400696,
-0.18408599495887756
],
[
0.16796499490737915,
0.16025100648403168,
0.2598310112953186
],
[
0.042778000235557556,
-0.6943449974060059,
-0.09660399705171585
],
[
-0.5067229866981506,
0.00944599974900484,
0.00013600000238511711
],
[
0.6027519702911377,
-0.024139000102877617,
-0.4395500123500824
],
[
0.33168500661849976,
0.0876619964838028,
0.02971700020134449
],
[
0.09161199629306793,
-0.46149900555610657,
0.6907380223274231
],
[
-0.514506995677948,
0.38175201416015625,
0.3568269908428192
],
[
0.16509400308132172,
-0.013764999806880951,
-0.5344190001487732
],
[
0.39120998978614807,
-0.34862199425697327,
0.5638719797134399
],
[
-0.383186012506485,
-0.32332301139831543,
0.026291999965906143
],
[
0.18821200728416443,
0.4694629907608032,
0.6497939825057983
],
[
0.7050809860229492,
0.9461669921875,
-0.9477689862251282
]
] | null |
[
[
75.12803649902344,
1.4656422138214111,
0.26783987879753113
],
[
1.4656422138214111,
88.44798278808594,
-1.4123934507369995
],
[
0.26783987879753113,
-1.4123934507369995,
78.08332824707031
]
] | true | null | null | -48.624252 | null | 0.685638 | 1.513485 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:02:46 |
5412611494342227184552721865377067044162283294895553090565934124369216270913382774916902851496691398644934477546522700511455914480094072913487121140096779
|
PO_5412611494342227184552721
| null | null | null |
[
"deepmd_set.000_612"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:28 |
10044914697028395432730357802680120700028163380893059862090832427130518692175605451908583033228297974696101379551171979911444396493751305530341333204244346
|
CO_1004491469702839543273035
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu12
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 12 |
[
[
4.277603626251221,
0,
0
],
[
0,
2.457869052886963,
0
],
[
0.028634406626224518,
-0.000002826999889293802,
17.097827911376953
]
] |
[
[
0.638450026512146,
1.1763700246810913,
8.905119895935059
],
[
3.1046900749206543,
0.33322998881340027,
1.9142199754714966
],
[
4.14415979385376,
0.15192000567913055,
6.172309875488281
],
[
0.9988499879837036,
2.0398900508880615,
3.5257599353790283
],
[
3.180989980697632,
1.289520025253296,
4.1770501136779785
],
[
2.6523399353027344,
2.364959955215454,
8.183070182800293
],
[
3.3333098888397217,
1.6318600177764893,
16.893800735473633
],
[
2.666980028152466,
0.8050199747085571,
10.468999862670898
],
[
1.4372299909591675,
0.11787000298500061,
15.802300453186035
],
[
1.032230019569397,
1.4548699855804443,
1.2211500406265259
],
[
0.6377099752426147,
2.0316600799560547,
11.23390007019043
],
[
1.9995399713516235,
1.352329969406128,
6.1894001960754395
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
161400347642516177660534550355710254533666958625757752148779182437447002659559618067973649097924956624064576671894371934437018988800346389735140954917092
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.7254049777984619,
-0.1593479961156845,
-0.17571699619293213
],
[
0.3102239966392517,
-0.2187040001153946,
0.7125530242919922
],
[
0.35668399930000305,
-0.12464199960231781,
0.19845299422740936
],
[
0.3635120093822479,
0.8431599736213684,
0.25247299671173096
],
[
-0.041019000113010406,
-0.4138369858264923,
-0.31592801213264465
],
[
0.7285109758377075,
0.12380000203847885,
0.5058680176734924
],
[
0.31166499853134155,
-0.33093899488449097,
-0.6902700066566467
],
[
0.5737490057945251,
0.1364849954843521,
0.12522199749946594
],
[
-0.5903329849243164,
0.325531005859375,
0.5558149814605713
],
[
-0.0466810017824173,
-0.14253200590610504,
-0.7917550206184387
],
[
-0.43397200107574463,
0.16545000672340393,
-0.19208499789237976
],
[
-0.8069350123405457,
-0.20442399382591248,
-0.1846259981393814
]
] | null |
[
[
0.5722171068191528,
-0.22126245498657227,
0.1447257697582245
],
[
-0.22126245498657227,
4.775271415710449,
1.1570106744766235
],
[
0.1447257697582245,
1.1570106744766235,
0.27412062883377075
]
] | true | null | null | -41.244873 | null | 0.735967 | 0.952262 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:34:42 |
10946209308938112832723078886860567027985017437977288736805315832155136636711673893569079882611314328870857268711023258828475203189536793102812321923163353
|
PO_1094620930893811283272307
| null | null | null |
[
"data.032_set.000_69"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:27 |
10053033220139080384040833376609410537802152073578463568605625525154173187521567789687932797495963820256977471377136840089739657776880062774182138760152632
|
CO_1005303322013908038404083
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
7.4678754806518555,
0,
0
],
[
-0.115015909075737,
7.4666523933410645,
0
],
[
-0.04603046923875809,
-0.06641669571399689,
7.179845809936523
]
] |
[
[
1.7596999406814575,
1.7912299633026123,
7.173079967498779
],
[
1.748960018157959,
5.523690223693848,
3.6264100074768066
],
[
1.6887999773025513,
7.359409809112549,
5.414219856262207
],
[
1.7504199743270874,
3.685070037841797,
1.8023500442504883
],
[
3.651750087738037,
7.448609828948975,
0.002839999971911311
],
[
1.7549200057983398,
7.391590118408203,
1.7861700057983398
],
[
3.683759927749634,
3.704629898071289,
3.582969903945923
],
[
5.510089874267578,
5.5691399574279785,
7.16772985458374
],
[
7.4638800621032715,
0.016119999811053276,
0.016170000657439232
],
[
7.313600063323975,
5.594620227813721,
5.366119861602783
],
[
1.7345199584960938,
5.502540111541748,
7.127719879150391
],
[
5.510439872741699,
3.690109968185425,
1.802649974822998
],
[
3.6386098861694336,
1.8467199802398682,
5.400000095367432
],
[
-0.08135999739170074,
3.793649911880493,
3.6178998947143555
],
[
3.6229500770568848,
3.5794999599456787,
7.158239841461182
],
[
5.434100151062012,
5.582230091094971,
3.59525990486145
],
[
3.697740077972412,
1.845039963722229,
1.7917100191116333
],
[
5.589630126953125,
-0.038690000772476196,
5.392119884490967
],
[
5.581920146942139,
1.8321499824523926,
0.03060000017285347
],
[
1.8039400577545166,
3.6837399005889893,
5.373260021209717
],
[
5.53095006942749,
1.8376599550247192,
3.6426401138305664
],
[
3.6724700927734375,
0.0033499998971819878,
3.5704400539398193
],
[
5.486120223999023,
7.403530120849609,
1.7861499786376953
],
[
-0.09046000242233276,
5.575419902801514,
1.812250018119812
],
[
3.6506800651550293,
5.558629989624023,
5.437079906463623
],
[
5.492080211639404,
3.7351698875427246,
5.3600897789001465
],
[
3.6750099658966064,
5.5723700523376465,
1.8028899431228638
],
[
7.405029773712158,
0.02694999985396862,
3.562350034713745
],
[
-0.037709999829530716,
1.8350900411605835,
1.7293100357055664
],
[
-0.04506000131368637,
1.8684899806976318,
5.334109783172607
],
[
1.8400599956512451,
1.8900799751281738,
3.6202199459075928
],
[
-0.07972999662160873,
3.607419967651367,
7.145659923553467
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12893909207123152701969770601901173770218908855228902529836765875780143743905052135482501485028236223634828365290754613973559631119179879849444372436003449
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.19779199361801147,
-0.12096600234508514,
-0.019502999261021614
],
[
0.21135500073432922,
0.27100199460983276,
-0.15898799896240234
],
[
0.1335970014333725,
0.32582101225852966,
-0.19639000296592712
],
[
0.24347099661827087,
0.1956859976053238,
-0.055257998406887054
],
[
-0.1941699981689453,
0.10375099629163742,
0.008671999908983707
],
[
-0.049104999750852585,
0.17746299505233765,
0.039618998765945435
],
[
-0.18941299617290497,
0.006347000133246183,
-0.011005000211298466
],
[
-0.08616899698972702,
-0.3303390145301819,
0.12210100144147873
],
[
0.08991199731826782,
-0.12812800705432892,
-0.12224899977445602
],
[
0.07320500165224075,
-0.09060099720954895,
0.0939439982175827
],
[
-0.007528999820351601,
-0.012508999556303024,
0.3350920081138611
],
[
0.20703299343585968,
0.1199759989976883,
-0.09183300286531448
],
[
0.16746200621128082,
-0.3338789939880371,
-0.055590998381376266
],
[
-0.1523119956254959,
-0.46506500244140625,
-0.1791429966688156
],
[
0.08040399849414825,
0.44692298769950867,
0.26491299271583557
],
[
0.2324170023202896,
0.07784400135278702,
-0.0345270000398159
],
[
-0.08595100045204163,
-0.06586600095033646,
0.02586599998176098
],
[
-0.14014899730682373,
0.09285099804401398,
-0.08414600044488907
],
[
-0.07443200051784515,
0.16083799302577972,
-0.27956101298332214
],
[
-0.0779390037059784,
0.07475200295448303,
0.07207400351762772
],
[
0.06101299822330475,
0.011850000359117985,
-0.2899340093135834
],
[
0.0905190035700798,
-0.1600009948015213,
0.2025430053472519
],
[
-0.08306799829006195,
0.2573400139808655,
0.15117700397968292
],
[
-0.028459999710321426,
-0.02131200022995472,
-0.12968400120735168
],
[
-0.16447800397872925,
-0.028365999460220337,
-0.2284020036458969
],
[
0.09984199702739716,
-0.2211190015077591,
0.24409499764442444
],
[
-0.30186399817466736,
-0.10395800322294235,
-0.1947849988937378
],
[
0.25492799282073975,
-0.174919992685318,
0.058880001306533813
],
[
-0.024476999416947365,
0.11243800073862076,
0.5613809823989868
],
[
-0.10213399678468704,
-0.2177489995956421,
0.1479550004005432
],
[
-0.17352800071239471,
-0.3400900065898895,
-0.2724820077419281
],
[
-0.20882000029087067,
0.3803569972515106,
0.07402800023555756
]
] | null |
[] | null | null | null | -118.661057 | null | 0.304992 | 0.573053 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:34:51 |
3626155918167998853374970412288103951994978910843514346313899642212784566570752835081731697517855251343920906014810133681392278481644497982311517442927651
|
PO_3626155918167998853374970
| null | null | null |
[
"deepmd_set.000_36"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:28 |
10058572034701834841731459057642342745636310853914102175708705007287040005257569050176835677378362709449020941946111886041176997326032689690188984827663056
|
CO_1005857203470183484173145
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.265877723693848,
0,
0
],
[
2.713242769241333,
4.492456436157227,
0
],
[
-0.15802063047885895,
-0.04938584938645363,
8.462919235229492
]
] |
[
[
3.8496999740600586,
0.7393400073051453,
6.3548102378845215
],
[
5.2116498947143555,
4.438149929046631,
8.459739685058594
],
[
1.2017099857330322,
0.7149400115013123,
6.338479995727539
],
[
6.530429840087891,
2.2284600734710693,
4.2403998374938965
],
[
7.886539936065674,
4.454460144042969,
4.233590126037598
],
[
6.459539890289307,
2.2014400959014893,
8.444589614868164
],
[
2.726870059967041,
4.48622989654541,
0.0006000000284984708
],
[
5.181419849395752,
2.950579881668091,
6.353149890899658
],
[
1.2857099771499634,
0.7418299913406372,
2.1166300773620605
],
[
3.9295101165771484,
0.7452399730682373,
2.1117300987243652
],
[
3.826539993286133,
2.201930046081543,
8.4506196975708
],
[
3.9332900047302246,
2.216639995574951,
4.211450099945068
],
[
5.281499862670898,
2.984529972076416,
2.138170003890991
],
[
2.5739901065826416,
2.959239959716797,
6.35338020324707
],
[
2.6339499950408936,
2.969719886779785,
2.117180109024048
],
[
5.270080089569092,
4.453489780426025,
4.23459005355835
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11059376623906374484214629682353252873376685143566049217615849663024174994460135692882544176293858211783909056321456194869989549429823868599011431654172801
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.07333599776029587,
-0.1942179948091507,
-0.07424099743366241
],
[
-0.0755859985947609,
0.06477399915456772,
0.029965000227093697
],
[
0.047993000596761703,
-0.038412999361753464,
0.026909999549388885
],
[
0.14596599340438843,
-0.09346099942922592,
0.01053099986165762
],
[
0.09315299987792969,
0.02802399918437004,
-0.010997000150382519
],
[
0.04938700050115585,
-0.04698700085282326,
0.10675200074911118
],
[
0.0031900000758469105,
0.0675550028681755,
0.015186999924480915
],
[
0.07827600091695786,
0.09726499766111374,
-0.0522800013422966
],
[
0.008310000412166119,
-0.06669600307941437,
-0.004559999797493219
],
[
-0.04420199990272522,
-0.07516700029373169,
-0.022390000522136688
],
[
0.07159200310707092,
-0.0007430000114254653,
0.15345700085163116
],
[
-0.14236600697040558,
0.014527999795973301,
0.11132899671792984
],
[
-0.044690001755952835,
0.013631000183522701,
-0.19527499377727509
],
[
-0.11560700088739395,
0.022064000368118286,
-0.09279700368642807
],
[
0.01915300078690052,
0.04540399834513664,
-0.03392999991774559
],
[
-0.020080000162124634,
0.16259899735450745,
0.03190400078892708
]
] | null |
[] | null | null | null | -59.332031 | null | 0.129991 | 0.220478 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:31:31 |
961661737675002568510287008016083649987879014517896476820209989883808031606255676184870003051782459821988018880121779191128691300954247831542020202417891
|
PO_9616617376750025685102870
| null | null | null |
[
"deepmd_set.000_145"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:28 |
10062272469663358014192299488542789855281473835081292100564649346623962888650518253499187098132633069131311402371639995797056484156648909730381170132954750
|
CO_1006227246966335801419229
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.32927942276001,
0,
0
],
[
0.05610219016671181,
5.455955982208252,
0
],
[
0.05108870565891266,
-0.013370580971240997,
5.423229694366455
]
] |
[
[
0.09254000335931778,
2.716130018234253,
5.352859973907471
],
[
4.05226993560791,
4.09542989730835,
4.07505989074707
],
[
4.054080009460449,
1.3866499662399292,
1.3890399932861328
],
[
1.39506995677948,
1.3533600568771362,
4.053470134735107
],
[
5.33390998840332,
2.674989938735962,
2.746929883956909
],
[
0.10097000002861023,
5.432069778442383,
2.754470109939575
],
[
5.34158992767334,
-0.007089999970048666,
5.401589870452881
],
[
1.350100040435791,
4.076519966125488,
1.3651800155639648
],
[
1.3429299592971802,
1.354949951171875,
1.32955002784729
],
[
2.724630117416382,
2.7583301067352295,
0.029670000076293945
],
[
4.080830097198486,
4.0859599113464355,
1.3385200500488281
],
[
2.765350103378296,
5.414820194244385,
2.6928598880767822
],
[
2.6596500873565674,
0.03152000159025192,
0.028389999642968178
],
[
3.9822099208831787,
1.339769959449768,
4.098020076751709
],
[
1.481660008430481,
4.081940174102783,
4.0366997718811035
],
[
2.715679883956909,
2.729840040206909,
2.6835899353027344
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
11742464931273626827711409789156875400055020506572247403801581743075534945324511855586229255601206003793917167668780123605883162571786739716570755635684960
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.05488400161266327,
0.059664998203516006,
0.3931390047073364
],
[
0.1232289969921112,
-0.12361899763345718,
-0.10049699991941452
],
[
-0.11168800294399261,
-0.4605860114097595,
-0.44152599573135376
],
[
0.3500030040740967,
-0.06318599730730057,
0.08119799941778183
],
[
0.5846850275993347,
0.6018670201301575,
0.06543800234794617
],
[
-0.3059009909629822,
0.2647010087966919,
-0.23078100383281708
],
[
0.6163269877433777,
-0.10059799998998642,
-0.029642999172210693
],
[
-0.10361199826002121,
0.014131000265479088,
-0.21857400238513947
],
[
-0.14427100121974945,
0.19249199330806732,
0.3822939991950989
],
[
-0.5172629952430725,
-0.30733299255371094,
-0.006002999842166901
],
[
0.17985400557518005,
0.01563899964094162,
0.21218399703502655
],
[
-0.14571499824523926,
0.5789960026741028,
-0.39660900831222534
],
[
-0.11429999768733978,
-0.5211099982261658,
0.20749500393867493
],
[
0.3200390040874481,
0.09185100346803665,
-0.48505398631095886
],
[
-0.6989529728889465,
-0.02793700061738491,
0.5765209794044495
],
[
0.02333899959921837,
-0.21515299379825592,
-0.011144000105559826
]
] | null |
[
[
45.190792083740234,
-1.9415425062179565,
-1.817334532737732
],
[
-1.9415425062179565,
45.28062057495117,
0.6889506578445435
],
[
-1.817334532737732,
0.6889506578445435,
45.36992263793945
]
] | true | null | null | -54.795219 | null | 0.507683 | 0.906472 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:51:45 |
5380934647867196324229010617433504182096605291237823181532832110437597690137971919580303879808575756962749272955848024162404257587420316319118093089041376
|
PO_5380934647867196324229010
| null | null | null |
[
"deepmd_set.000_1097"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:28 |
10062560258482842973727821318133338693207921081842494173750385501992407411850526241658422855535460569310923964197574962282734407440859638194072556272890851
|
CO_1006256025848284297372782
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu12
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 12 |
[
[
3.8337512016296387,
0,
0
],
[
-0.045448724180459976,
3.88196063041687,
0
],
[
-0.348034143447876,
-0.007956935092806816,
15.334521293640137
]
] |
[
[
2.029020071029663,
1.3241900205612183,
2.38673996925354
],
[
2.4423398971557617,
3.106339931488037,
4.33512020111084
],
[
2.6008799076080322,
3.8741400241851807,
12.049699783325195
],
[
1.348580002784729,
0.24668000638484955,
9.695610046386719
],
[
2.4277899265289307,
1.397029995918274,
8.074700355529785
],
[
2.4392499923706055,
1.9068100452423096,
13.47189998626709
],
[
0.030249999836087227,
1.3463000059127808,
0.6367200016975403
],
[
1.265470027923584,
2.255510091781616,
11.677499771118164
],
[
0.20827999711036682,
3.1455800533294678,
2.7347800731658936
],
[
2.065969944000244,
2.897860050201416,
0.20563000440597534
],
[
0.538070023059845,
3.6271300315856934,
14.004199981689453
],
[
3.2638700008392334,
1.9907499551773071,
10.236300468444824
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2593221207740397956303422663066950442754943581657848978711708419876897142059553905835979819857852791876691747755854100462120036286727712550059776953127100
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.12316100299358368,
-0.13256600499153137,
0.2167769968509674
],
[
-0.9832260012626648,
0.03286400064826012,
-0.26593101024627686
],
[
1.7739150524139404,
1.7870290279388428,
-0.29363399744033813
],
[
-0.4844000041484833,
-0.5928840041160583,
1.0538840293884277
],
[
0.3573470115661621,
0.45882299542427063,
-0.4050770103931427
],
[
1.3368810415267944,
-0.5362150073051453,
1.9764039516448975
],
[
0.5450609922409058,
-0.40965598821640015,
-0.06018900126218796
],
[
-2.5774569511413574,
-1.551118016242981,
-1.5051640272140503
],
[
0.7199569940567017,
0.07153599709272385,
-1.105571985244751
],
[
1.5209749937057495,
-0.42639899253845215,
3.16115403175354
],
[
-1.9250279664993286,
1.2531009912490845,
-2.5470919609069824
],
[
-0.40718400478363037,
0.045485999435186386,
-0.2255599945783615
]
] | null |
[
[
-6.021533489227295,
0.8797723650932312,
4.582385540008545
],
[
0.8797723650932312,
-9.21558666229248,
-1.3192938566207886
],
[
4.582385540008545,
-1.3192938566207886,
-1.7773412466049194
]
] | true | null | null | -36.144463 | null | 1.757861 | 3.533847 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:31:51 |
6830937579573441074723103655535335536163726173937928157141285136475159874378163659076991561731673178116489312421133726746406129631705643931657107400943469
|
PO_6830937579573441074723103
| null | null | null |
[
"data.026_set.000_75"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:28 |
10078638998508217761160788944616799330922868792281573089705974866418582481338748004405997641241156924828175416480885200538551889162788183107266432331427425
|
CO_1007863899850821776116078
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
6.413447380065918,
0,
0
],
[
0.16234776377677917,
6.349239349365234,
0
],
[
0.07293783128261566,
0.13105566799640656,
6.227122783660889
]
] |
[
[
6.4539899826049805,
3.1585800647735596,
0.006000000052154064
],
[
1.717560052871704,
3.2590200901031494,
4.684239864349365
],
[
3.3798699378967285,
4.868859767913818,
4.707479953765869
],
[
6.4664998054504395,
1.5941100120544434,
1.5540200471878052
],
[
0.134660005569458,
3.2309999465942383,
3.1047399044036865
],
[
0.15218999981880188,
4.833439826965332,
1.5489799976348877
],
[
4.940420150756836,
3.263079881668091,
4.638490200042725
],
[
5.03095006942749,
4.88755989074707,
6.215139865875244
],
[
3.2415499687194824,
1.65516996383667,
1.5926899909973145
],
[
3.3509600162506104,
4.786310195922852,
1.529860019683838
],
[
1.8346500396728516,
6.434840202331543,
4.6765899658203125
],
[
4.925869941711426,
3.200429916381836,
1.5855400562286377
],
[
0.07948999851942062,
0.14339999854564667,
6.21668004989624
],
[
0.09916000068187714,
1.6960500478744507,
4.663280010223389
],
[
3.286180019378662,
3.2713301181793213,
3.127379894256592
],
[
3.4145700931549072,
6.359799861907959,
3.1474499702453613
],
[
3.301919937133789,
3.168070077896118,
0.02549000084400177
],
[
4.87362003326416,
1.6298099756240845,
3.0887300968170166
],
[
1.6954400539398193,
3.2154300212860107,
1.5610699653625488
],
[
1.7032599449157715,
1.6303399801254272,
3.13316011428833
],
[
1.6503499746322632,
1.607300043106079,
0.007579999975860119
],
[
1.715630054473877,
4.768959999084473,
0.009320000186562538
],
[
3.2685399055480957,
0.15663999319076538,
6.206110000610352
],
[
4.9888200759887695,
4.831480026245117,
3.135279893875122
],
[
3.3004300594329834,
1.6927499771118164,
4.672440052032471
],
[
0.17962999641895294,
4.828770160675049,
4.658299922943115
],
[
1.7761399745941162,
4.857379913330078,
3.108259916305542
],
[
4.959959983825684,
6.380569934844971,
1.5211000442504883
],
[
1.8137199878692627,
6.381199836730957,
1.5260499715805054
],
[
5.033440113067627,
6.427490234375,
4.66894006729126
],
[
0.03886999934911728,
0.06825000047683716,
3.089329957962036
],
[
4.908490180969238,
1.7253899574279785,
6.222879886627197
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7334633645256026661234270292371632918851680302380362271510560412665519529691924676407653983373012653784278770876447323050278557128681298554881686551811693
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.7535650134086609,
0.19384899735450745,
0.1927489936351776
],
[
0.5515639781951904,
0.6114510297775269,
-0.016888000071048737
],
[
0.11564300209283829,
-0.9765239953994751,
-0.008937999606132507
],
[
0.3773840069770813,
0.35846298933029175,
0.012186000123620033
],
[
0.018206000328063965,
0.03484899923205376,
-0.2962630093097687
],
[
-0.3919830024242401,
-0.784604012966156,
0.2847039997577667
],
[
-0.2557600140571594,
-0.1137240007519722,
0.29145699739456177
],
[
-0.5160080194473267,
-0.050397999584674835,
0.29844599962234497
],
[
0.5969110131263733,
-0.9913700222969055,
-0.2916550040245056
],
[
0.4139130115509033,
0.12096499651670456,
0.31579700112342834
],
[
-0.9199180006980896,
0.40767499804496765,
0.041016001254320145
],
[
-0.311845988035202,
0.5338389873504639,
-0.07013999670743942
],
[
-0.12455199658870697,
0.026708999648690224,
-0.31240299344062805
],
[
-0.29588499665260315,
-0.6166499853134155,
-0.06482899934053421
],
[
0.8002529740333557,
-0.16359099745750427,
0.012643000110983849
],
[
0.1050499975681305,
1.142045021057129,
-1.1054060459136963
],
[
-0.11866900324821472,
0.2830910086631775,
-0.6692330241203308
],
[
-0.09867700189352036,
0.12035299837589264,
0.7076879739761353
],
[
-0.5008299946784973,
0.020204000174999237,
-0.06655800342559814
],
[
-0.5516639947891235,
0.06623400002717972,
-0.42835599184036255
],
[
-0.2918030023574829,
-0.11463800072669983,
-0.08327200263738632
],
[
-0.07653000205755234,
-0.6744880080223083,
-0.36739298701286316
],
[
0.5287169814109802,
-0.29904401302337646,
0.490013986825943
],
[
-0.3313089907169342,
-0.1648620069026947,
-0.9492670297622681
],
[
0.29763099551200867,
0.053557999432086945,
-0.39982300996780396
],
[
0.35519200563430786,
0.7219380140304565,
0.15421900153160095
],
[
-0.5124620199203491,
-0.5729280114173889,
0.13982200622558594
],
[
0.004120999947190285,
-0.12156599760055542,
0.6009479761123657
],
[
-0.15148699283599854,
0.37081000208854675,
0.7511320114135742
],
[
0.3404090106487274,
0.7604920268058777,
0.12109100073575974
],
[
0.0622280016541481,
-0.007980000227689743,
0.679252028465271
],
[
0.13022999465465546,
-0.17477299273014069,
0.038371000438928604
]
] | null |
[
[
253.8148193359375,
-12.94872760772705,
-6.719222545623779
],
[
-12.94872760772705,
258.0464172363281,
-12.578393936157227
],
[
-6.719222545623779,
-12.578393936157227,
261.657958984375
]
] | true | null | null | -74.746254 | null | 0.719348 | 1.592867 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:21:35 |
6511248548921444513463268469492902228971046514311376653235796880887595467749653464355357578242736149193224248907897721375498235713439667847730028217491447
|
PO_6511248548921444513463268
| null | null | null |
[
"deepmd_set.000_319"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:27 |
10104665847094151911491791506904648143197777027608085500196602688449629864265455959498179587167965286469926452002853833677510085228907859172148677358027653
|
CO_1010466584709415191149179
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
4.458674907684326,
0,
0
],
[
2.1757185459136963,
3.882082462310791,
0
],
[
0.17298205196857452,
0.11193730682134628,
7.195960521697998
]
] |
[
[
1.2062599658966064,
0.6748999953269958,
1.7973500490188599
],
[
3.3707900047302246,
2.0485899448394775,
3.5831899642944336
],
[
3.4118800163269043,
0.692110002040863,
1.817829966545105
],
[
4.539889812469482,
0.08664000034332275,
3.6024200916290283
],
[
5.604519844055176,
2.004309892654419,
3.6077799797058105
],
[
0.18848000466823578,
0.11444000154733658,
7.193089962005615
],
[
4.594590187072754,
3.9660398960113525,
7.181369781494141
],
[
5.541979789733887,
1.9516099691390991,
0.00039000000106170774
],
[
2.3051700592041016,
2.6415200233459473,
5.4016900062561035
],
[
2.32354998588562,
0.07545000314712524,
3.6067299842834473
],
[
2.214600086212158,
2.6199100017547607,
1.80239999294281
],
[
4.5429301261901855,
2.643899917602539,
5.394830226898193
],
[
3.306040048599243,
1.9309300184249878,
0.006810000166296959
],
[
1.2562199831008911,
0.6861900091171265,
5.367929935455322
],
[
4.462319850921631,
2.639039993286133,
1.8067599534988403
],
[
3.4610300064086914,
0.7233099937438965,
5.380829811096191
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1266179523491722642152504275633813862120488942105495885325746994920723901608605766228853818991135484100364223262778494542339107981569044536956640285929483
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.0045850276947021,
0.15753699839115143,
-0.129953995347023
],
[
0.12839999794960022,
-0.6068050265312195,
0.4355520009994507
],
[
0.23182199895381927,
-0.008426999673247337,
-0.6102240085601807
],
[
-0.16973499953746796,
-0.39199599623680115,
-0.2850419878959656
],
[
0.1303659975528717,
0.16126100718975067,
-0.3539629876613617
],
[
-0.05821799859404564,
0.1530430018901825,
-0.016544999554753304
],
[
-0.2721959948539734,
0.6795600056648254,
0.20726600289344788
],
[
-0.11705999821424484,
-0.8680570125579834,
0.013156999833881855
],
[
0.21020099520683289,
0.5379120111465454,
-0.10198500007390976
],
[
0.027117999270558357,
-0.15234200656414032,
-0.4093419909477234
],
[
0.5535979866981506,
0.488862007856369,
-0.15617899596691132
],
[
0.17116500437259674,
-0.07463499903678894,
0.06612300127744675
],
[
-0.05825300142168999,
-0.16933999955654144,
0.0756089985370636
],
[
-0.6496229767799377,
0.5667080283164978,
1.1347359418869019
],
[
0.2896150052547455,
-0.4646320044994354,
-0.27004000544548035
],
[
0.5874260067939758,
-0.00900300033390522,
0.40144699811935425
]
] | null |
[
[
136.2588348388672,
1.99562406539917,
-3.439756393432617
],
[
1.99562406539917,
132.186767578125,
-1.9030379056930542
],
[
-3.439756393432617,
-1.9030379056930542,
145.0431365966797
]
] | true | null | null | -34.915325 | null | 0.629972 | 1.425059 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:07:04 |
6427494401328857043796463869091881393054496529100219639897609244292526274469559856010549490319818682723186432181645445086872978333421338218301785153396006
|
PO_6427494401328857043796463
| null | null | null |
[
"deepmd_set.000_472"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:28 |
10119520156362175777492033276923883975889282487835866678224645900766717071852750463513935197224929273637417414453104522787448614501768580567498694949512395
|
CO_1011952015636217577749203
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.032895565032959,
0,
0
],
[
2.629565715789795,
4.49188756942749,
0
],
[
0.16907376050949097,
0.18313837051391602,
8.177895545959473
]
] |
[
[
6.303750038146973,
2.2616798877716064,
0.009379999712109566
],
[
5.277679920196533,
3.152980089187622,
6.14024019241333
],
[
1.34128999710083,
0.872160017490387,
6.161369800567627
],
[
0.17971999943256378,
0.1931699961423874,
8.160420417785645
],
[
3.7991199493408203,
0.8417999744415283,
2.0444600582122803
],
[
4.017429828643799,
2.3847999572753906,
8.174220085144043
],
[
2.622809886932373,
3.016239881515503,
2.0094499588012695
],
[
2.71451997756958,
3.1333699226379395,
6.136569976806641
],
[
1.429069995880127,
2.3567099571228027,
4.1579999923706055
],
[
3.91336989402771,
2.3301000595092773,
4.077970027923584
],
[
2.703510046005249,
0.18657000362873077,
8.154609680175781
],
[
1.3058500289916992,
0.764680027961731,
2.032710075378418
],
[
3.9190499782562256,
0.8696399927139282,
6.139979839324951
],
[
7.734899997711182,
4.579629898071289,
4.101160049438477
],
[
2.6424500942230225,
0.11088000237941742,
4.074480056762695
],
[
5.173009872436523,
3.0426299571990967,
2.048190116882324
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2145738164324103929238104166557766951679073495718923935647261689517592953028487313607485583326732946818845281938895323036110313889048255700165939998445311
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.4873819947242737,
-0.21328499913215637,
-0.058226000517606735
],
[
-0.5492590069770813,
0.03135799989104271,
-0.06807699799537659
],
[
0.49414899945259094,
0.10829299688339233,
-0.2932739853858948
],
[
-0.01196299958974123,
-0.34485700726509094,
0.35057300329208374
],
[
0.29633599519729614,
-0.32717499136924744,
-0.07543200254440308
],
[
-0.2148430049419403,
0.3244340121746063,
-0.1221340000629425
],
[
-0.05105900019407272,
0.3213280141353607,
0.23368500173091888
],
[
0.24981200695037842,
-0.11781799793243408,
0.1719069927930832
],
[
-0.13387499749660492,
-0.2770330011844635,
-0.5577210187911987
],
[
0.24300700426101685,
0.15163999795913696,
0.12634199857711792
],
[
-0.17405200004577637,
-0.027953000739216805,
0.236175999045372
],
[
-0.12040200084447861,
0.1567319929599762,
0.14822599291801453
],
[
-0.25324299931526184,
0.30959001183509827,
-0.17200599610805511
],
[
0.33177900314331055,
-0.011451000347733498,
-0.2336129993200302
],
[
-0.41756999492645264,
-0.14935700595378876,
0.19139400124549866
],
[
-0.17655299603939056,
0.06588199734687805,
0.12188199907541275
]
] | null |
[] | null | null | null | -59.125221 | null | 0.424269 | 0.636964 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:36:02 |
405164244976634394376994181566987872428536073862887462521322421552692092439230992017401524916972599468117096697557765742951549423114746487605825151528830
|
PO_4051642449766343943769941
| null | null | null |
[
"deepmd_set.000_673"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:28 |
10129269958467274461831807326208327333382169715124575258364635515629052431754260851634187449094150961475811167701551875264118791520959004296315314751214101
|
CO_1012926995846727446183180
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
6.824399948120117,
0,
0
],
[
0,
6.824399948120117,
0
],
[
0,
0,
6.824399948120117
]
] |
[
[
5.095769882202148,
5.142159938812256,
0.001180000021122396
],
[
6.811369895935059,
3.4031500816345215,
6.810009956359863
],
[
5.124050140380859,
0.010320000350475311,
1.714400053024292
],
[
5.1285200119018555,
3.4064199924468994,
1.6997499465942383
],
[
1.7114499807357788,
5.129899978637695,
3.3961598873138428
],
[
6.801449775695801,
0.009399999864399433,
3.4007699489593506
],
[
6.815720081329346,
1.7098000049591064,
1.6855100393295288
],
[
5.123889923095703,
1.7020299434661865,
6.817230224609375
],
[
3.417370080947876,
3.425100088119507,
3.4023098945617676
],
[
1.7116299867630005,
1.7134900093078613,
3.4118800163269043
],
[
1.6942100524902344,
1.7052299976348877,
6.811339855194092
],
[
1.7279900312423706,
3.4283699989318848,
1.730370044708252
],
[
1.6807500123977661,
5.097650051116943,
0.011260000057518482
],
[
1.7172800302505493,
3.420229911804199,
5.099579811096191
],
[
3.4583098888397217,
6.815800189971924,
3.405669927597046
],
[
6.814129829406738,
3.3881900310516357,
3.4318900108337402
],
[
3.4382200241088867,
6.81997013092041,
0.002859999891370535
],
[
0.018160000443458557,
5.111760139465332,
1.693269968032837
],
[
1.7117899656295776,
0.01375999953597784,
1.6959099769592285
],
[
6.811150074005127,
5.111989974975586,
5.112239837646484
],
[
5.087910175323486,
3.426729917526245,
5.1267900466918945
],
[
3.4232399463653564,
5.135250091552734,
5.095280170440674
],
[
3.4072999954223633,
5.104579925537109,
1.6986600160598755
],
[
1.7140300273895264,
6.8125901222229,
5.137440204620361
],
[
3.3920400142669678,
1.7240400314331055,
1.7237600088119507
],
[
6.7984700202941895,
1.6998000144958496,
5.142449855804443
],
[
3.410799980163574,
1.6932899951934814,
5.101659774780273
],
[
5.126110076904297,
5.094220161437988,
3.4207499027252197
],
[
5.126820087432861,
6.8102898597717285,
5.128990173339844
],
[
3.4268200397491455,
3.4138600826263428,
0.005309999920427799
],
[
5.129159927368164,
1.7093000411987305,
3.4222099781036377
],
[
6.807700157165527,
0.00171999994199723,
0.029090000316500664
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1054257866935761051352500469017338274166683835738485696088327820397523789875332803108013255390223318882167223135012655432356245249696893067325268568940407
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.34662801027297974,
-0.36309099197387695,
0.12484200298786163
],
[
0.12869499623775482,
0.20288699865341187,
0.0889350026845932
],
[
-0.15958400070667267,
-0.1388079971075058,
-0.0149959996342659
],
[
-0.027654999867081642,
0.08846800029277802,
0.028385000303387642
],
[
-0.18719099462032318,
0.1500360071659088,
0.23295900225639343
],
[
0.4186150133609772,
-0.09503299742937088,
0.15553300082683563
],
[
0.2610889971256256,
0.14960800111293793,
0.2917979955673218
],
[
-0.368164986371994,
0.058281999081373215,
0.12436400353908539
],
[
0.06106799840927124,
-0.1431020051240921,
0.17266899347305298
],
[
-0.20568999648094177,
-0.326324999332428,
0.14745399355888367
],
[
0.2705259919166565,
0.15185099840164185,
0.0855180025100708
],
[
-0.47957998514175415,
-0.3244360089302063,
-0.3259519934654236
],
[
0.3756769895553589,
0.1835319995880127,
-0.29037800431251526
],
[
-0.042073000222444534,
-0.03529699891805649,
0.20641300082206726
],
[
-0.5112169981002808,
0.09778399765491486,
-0.044808000326156616
],
[
0.17449499666690826,
0.21143299341201782,
-0.19070899486541748
],
[
-0.4642750024795532,
0.16996200382709503,
0.08187899738550186
],
[
-0.3333530128002167,
-0.06188800185918808,
0.28054898977279663
],
[
0.0632769986987114,
-0.08479899913072586,
0.13281700015068054
],
[
0.2363249957561493,
0.10127100348472595,
0.07930099964141846
],
[
0.20071099698543549,
-0.20059700310230255,
0.002082000020891428
],
[
-0.3326469957828522,
-0.15132300555706024,
0.32635098695755005
],
[
0.17252199351787567,
0.3041689991950989,
0.052400000393390656
],
[
-0.21933899819850922,
0.05352399870753288,
-0.24559499323368073
],
[
0.31825101375579834,
-0.22725899517536163,
-0.2697649896144867
],
[
0.38002899289131165,
-0.03398999944329262,
-0.3026619851589203
],
[
0.009955000132322311,
0.08914700150489807,
0.1835470050573349
],
[
0.11773499846458435,
0.18746499717235565,
-0.3595159947872162
],
[
0.01998800039291382,
0.16389699280261993,
-0.16410300135612488
],
[
-0.30051499605178833,
-0.09375199675559998,
-0.15929700434207916
],
[
-0.17251500487327576,
0.08305999636650085,
-0.07407800108194351
],
[
0.24815000593662262,
-0.16624900698661804,
-0.355008989572525
]
] | null |
[
[
83.862060546875,
-0.01419162005186081,
-0.08318383991718292
],
[
-0.01419162005186081,
83.81387329101562,
0.007034314330667257
],
[
-0.08318383991718292,
0.007034314330667257,
83.83527374267578
]
] | true | null | null | -111.913246 | null | 0.361895 | 0.664455 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:20:54 |
2099760788284782889606651449586044747733490432933586797073325752652246751705492975981929171076280563064952103265593245661953015916238603331926870270285591
|
PO_2099760788284782889606651
| null | null | null |
[
"deepmd_set.000_987"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:28 |
10131337155977748865817952746314205050408717650270405600421875629304857601773555897811561856386118258028967796803073719353622735852294155351555173342530325
|
CO_1013133715597774886581795
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
4.713386058807373,
0,
0
],
[
0.000001950000068973168,
4.47702693939209,
0
],
[
0.000004365000222605886,
0.0000013229999922259594,
14.339364051818848
]
] |
[
[
3.312150001525879,
0.20015999674797058,
2.6763200759887695
],
[
0.8246600031852722,
2.2173099517822266,
4.950160026550293
],
[
1.4820499420166016,
1.000730037689209,
8.531920433044434
],
[
3.9116899967193604,
1.2702699899673462,
8.527359962463379
],
[
3.7841899394989014,
2.47268009185791,
3.3868401050567627
],
[
2.7312700748443604,
0.9683200120925903,
6.597060203552246
],
[
2.498430013656616,
1.2090699672698975,
0.6425300240516663
],
[
1.3652700185775757,
2.837239980697632,
2.2939600944519043
],
[
0.04667999967932701,
1.5805799961090088,
1.1855000257492065
],
[
0.681689977645874,
0.12083999812602997,
4.1579999923706055
],
[
3.5291900634765625,
3.636240005493164,
0.5915499925613403
],
[
4.533959865570068,
3.586060047149658,
7.552529811859131
],
[
2.797410011291504,
3.232219934463501,
5.3884100914001465
],
[
0.6887500286102295,
4.270820140838623,
10.663999557495117
],
[
1.0724899768829346,
3.403170108795166,
13.744099617004395
],
[
2.8794798851013184,
3.8139801025390625,
9.327930450439453
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
1809063920569669074068454257119034106621963234989827746308162651986960205878953695767341633873476480726225461696192135309561701997540055933232481621035064
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.4796459972858429,
0.2567780017852783,
0.9404889941215515
],
[
-0.46347400546073914,
0.5510439872741699,
0.8168879747390747
],
[
-0.4313330054283142,
0.44631099700927734,
0.449180006980896
],
[
0.1816280037164688,
1.0568499565124512,
0.7810959815979004
],
[
0.03995300084352493,
-0.37327098846435547,
-0.5333049893379211
],
[
-0.05874999985098839,
0.04501999914646149,
-1.5990749597549438
],
[
-1.3194869756698608,
0.9549779891967773,
-0.4541270136833191
],
[
1.6888879537582397,
1.5928699970245361,
1.1931060552597046
],
[
-0.7058860063552856,
-1.6597750186920166,
-1.3812669515609741
],
[
-0.009318999946117401,
-1.105051040649414,
-0.4478049874305725
],
[
0.24714499711990356,
-1.0385630130767822,
-0.381289005279541
],
[
0.23696200549602509,
-0.29533201456069946,
-0.3783220052719116
],
[
0.9252439737319946,
0.7715929746627808,
0.47847801446914673
],
[
-0.05411500111222267,
-0.059640999883413315,
-0.71253901720047
],
[
0.21933899819850922,
0.006802000105381012,
0.8129240274429321
],
[
-0.017148999497294426,
-1.1506129503250122,
0.415567010641098
]
] | null |
[
[
-5.839473724365234,
1.5786888599395752,
1.8565864562988281
],
[
1.5786888599395752,
-4.400152683258057,
4.565659046173096
],
[
1.8565864562988281,
4.565659046173096,
-9.484639167785645
]
] | true | null | null | -48.69453 | null | 1.252141 | 2.610188 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:06:05 |
7739347553229862042120374683026794892658794138417850030187077731381884068569086022301776467952152462394691446843018544229366484495785044032933228752995914
|
PO_7739347553229862042120374
| null | null | null |
[
"data.064_set.000_14"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:27 |
10149206335693394850704585418337080445161306546684977194541899961130882739958194609442759358671264579637217704040744137077515071522613488631147416379135822
|
CO_1014920633569339485070458
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.326253890991211,
0,
0
],
[
0,
3.802493095397949,
0
],
[
-0.000004971000180375995,
0,
17.652503967285156
]
] |
[
[
0.7681800127029419,
1.196720004081726,
4.400199890136719
],
[
2.5650599002838135,
0.46783000230789185,
9.9406099319458
],
[
3.4505600929260254,
1.6026099920272827,
2.2064199447631836
],
[
0.3057900071144104,
3.4154200553894043,
17.25860023498535
],
[
4.906189918518066,
1.7946399450302124,
0.28169000148773193
],
[
2.0291099548339844,
1.7773300409317017,
0.03506999835371971
],
[
5.004859924316406,
0.09032999724149704,
7.950709819793701
],
[
2.1950700283050537,
3.5720300674438477,
3.2496800422668457
],
[
0.17784999310970306,
2.825550079345703,
2.3587000370025635
],
[
3.3966100215911865,
0.1057400032877922,
0.2155199944972992
],
[
4.045149803161621,
2.044329881668091,
6.780479907989502
],
[
4.283209800720215,
3.631589889526367,
5.086269855499268
],
[
1.5836600065231323,
2.599600076675415,
9.020730018615723
],
[
1.3806099891662598,
2.8627400398254395,
6.172269821166992
],
[
4.177199840545654,
2.0731899738311768,
9.841309547424316
],
[
2.3441600799560547,
0.3636600077152252,
7.425059795379639
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
8527805845981253254428639880175478858261424225771492021559786221927033916311977969879335061805654391975109517299838926146931826789857994220527456350481916
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.1474200040102005,
0.7435569763183594,
-0.1376439929008484
],
[
0.5301290154457092,
0.8361300230026245,
0.5416370034217834
],
[
-0.5606930255889893,
0.007360999938100576,
0.39904099702835083
],
[
3.594538927078247,
6.297196865081787,
-2.3907649517059326
],
[
-2.4578800201416016,
-5.344311237335205,
2.143688917160034
],
[
-0.8453760147094727,
1.1267549991607666,
0.21147499978542328
],
[
0.2786000072956085,
0.3019779920578003,
0.3764449954032898
],
[
1.011154055595398,
-0.5848580002784729,
0.3047800064086914
],
[
-0.19308499991893768,
0.4533979892730713,
0.35843798518180847
],
[
-0.16909100115299225,
-2.5533480644226074,
0.5967320203781128
],
[
-0.20683200657367706,
-0.4570449888706207,
0.029611999168992043
],
[
-0.30534398555755615,
0.1726370006799698,
-0.23064599931240082
],
[
-1.1188709735870361,
-2.4181931018829346,
-0.8194789886474609
],
[
-1.767807960510254,
-2.1727499961853027,
-2.1852259635925293
],
[
0.4825589954853058,
0.890749990940094,
-1.0034810304641724
],
[
1.8754199743270874,
2.7007429599761963,
1.8053940534591675
]
] | null |
[
[
-4.867670059204102,
11.307379722595215,
0.9743404388427734
],
[
11.307379722595215,
10.402999877929688,
0.054402634501457214
],
[
0.9743404388427734,
0.054402634501457214,
-6.118439674377441
]
] | true | null | null | -47.213264 | null | 2.209274 | 7.634864 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:23:02 |
12745495745183279159855892317254400682516502834475437996613459766834170784842839512442851037284447685462366750004242939317623089662020620910168589544681846
|
PO_1274549574518327915985589
| null | null | null |
[
"data.040_set.000_24"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:28 |
10154299731795129501880942960307780114146321310555952364553386777247690714417689137729565369711208518072423894915813715007013714100665655518585788264378231
|
CO_1015429973179512950188094
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.794320106506348,
0,
0
],
[
3.0256707668304443,
4.8314900398254395,
0
],
[
-0.24242323637008667,
-0.12611325085163116,
9.106256484985352
]
] |
[
[
6.399129867553711,
4.250510215759277,
5.136129856109619
],
[
4.659379959106445,
4.646170139312744,
2.1949501037597656
],
[
2.977760076522827,
4.117129802703857,
4.000649929046631
],
[
6.593790054321289,
3.398329973220825,
0.13217000663280487
],
[
1.8298699855804443,
1.095829963684082,
5.044079780578613
],
[
7.476739883422852,
3.3091800212860107,
6.690179824829102
],
[
4.224989891052246,
1.9865800142288208,
4.151889801025391
],
[
5.1815900802612305,
2.9815900325775146,
6.970920085906982
],
[
4.056580066680908,
0.9509599804878235,
2.030519962310791
],
[
3.848829984664917,
3.179810047149658,
8.556739807128906
],
[
2.2843000888824463,
0.8037899732589722,
0.5748299956321716
],
[
2.1150898933410645,
0.7639999985694885,
7.371950149536133
],
[
5.5402398109436035,
1.123829960823059,
0.23016999661922455
],
[
6.431099891662598,
2.7616701126098633,
3.2744200229644775
],
[
2.6914899349212646,
3.4870100021362305,
1.3216899633407593
],
[
5.49459981918335,
0.5372800230979919,
6.046209812164307
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6682477701359299622244254912734070074406922873652386083980242979726715329883772165625519586398083343417243006901074020269872394453319651436625324465321705
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.739579975605011,
0.9153559803962708,
-1.78827702999115
],
[
-0.9979159832000732,
-2.1980929374694824,
3.7761659622192383
],
[
-0.380279004573822,
0.012474999763071537,
-0.30128398537635803
],
[
-0.9139750003814697,
0.20036600530147552,
-0.677291989326477
],
[
-0.5839899778366089,
1.1513179540634155,
-1.0150790214538574
],
[
2.035320997238159,
-1.7350300550460815,
2.0922091007232666
],
[
0.09137000143527985,
-0.07328800112009048,
0.7637869715690613
],
[
1.225389003753662,
-0.5233759880065918,
-2.3682870864868164
],
[
0.30035099387168884,
-0.49185699224472046,
0.6690400242805481
],
[
-1.7583609819412231,
0.392551988363266,
1.9896589517593384
],
[
0.7376350164413452,
2.5341179370880127,
-3.3351290225982666
],
[
0.008589999750256538,
-0.20139500498771667,
-0.41870200634002686
],
[
0.3511990010738373,
-0.27643099427223206,
-0.7073879837989807
],
[
0.24763800203800201,
-0.2265319973230362,
-0.6836220026016235
],
[
0.40143999457359314,
-0.12308800220489502,
1.5276819467544556
],
[
-0.024831999093294144,
0.6429039835929871,
0.476516991853714
]
] | null |
[
[
-5.8706254959106445,
0.34823429584503174,
-3.889941692352295
],
[
0.34823429584503174,
-16.596309661865234,
-3.7255258560180664
],
[
-3.889941692352295,
-3.7255258560180664,
2.748203754425049
]
] | true | null | null | -49.619583 | null | 1.816203 | 4.481839 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:27:05 |
11641948859227553600102703925704433254909091487944797251643180300709060343380837561042711856857423121903348637762974645167123804528703490757084603790099672
|
PO_1164194885922755360010270
| null | null | null |
[
"data.008_set.000_31"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:27 |
10157921223935887765910275914520578760809036596500305996146608039290607444569800044278404399392011681461373321016130728159471399142954623219649206578275716
|
CO_1015792122393588776591027
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
7.399036884307861,
0,
0
],
[
0.056831907480955124,
7.054103851318359,
0
],
[
0.13602061569690704,
-0.03433288261294365,
7.334193706512451
]
] |
[
[
3.717289924621582,
3.548569917678833,
0.011099999770522118
],
[
5.652560234069824,
1.7415200471878052,
3.6515300273895264
],
[
7.473470211029053,
5.25423002243042,
1.8026800155639648
],
[
5.724329948425293,
5.2420501708984375,
7.295569896697998
],
[
5.587890148162842,
-0.0032500000670552254,
1.813730001449585
],
[
1.9657000303268433,
5.266960144042969,
3.6764299869537354
],
[
7.525489807128906,
5.268919944763184,
5.47776985168457
],
[
7.424520015716553,
1.755079984664917,
1.846750020980835
],
[
3.885159969329834,
5.240869998931885,
5.537879943847656
],
[
5.7262701988220215,
1.7060699462890625,
7.32151985168457
],
[
3.7425999641418457,
5.233940124511719,
1.8412200212478638
],
[
7.572269916534424,
7.016560077667236,
7.295949935913086
],
[
3.786940097808838,
1.7469600439071655,
1.854509949684143
],
[
1.881350040435791,
3.512360095977783,
1.859820008277893
],
[
1.9343899488449097,
3.4897000789642334,
5.524069786071777
],
[
1.9431099891662598,
7.036109924316406,
1.8317999839782715
],
[
1.9297699928283691,
5.32489013671875,
0.012670000083744526
],
[
0.09916000068187714,
3.499069929122925,
3.6849899291992188
],
[
5.6779398918151855,
5.312349796295166,
3.6798698902130127
],
[
5.588240146636963,
3.5575499534606934,
1.806190013885498
],
[
3.8518099784851074,
-0.024289999157190323,
7.326479911804199
],
[
3.7888200283050537,
3.4967501163482666,
3.6576199531555176
],
[
0.1225999966263771,
1.7421499490737915,
5.5371198654174805
],
[
7.556029796600342,
3.512769937515259,
7.276679992675781
],
[
1.9599800109863281,
-0.004910000134259462,
5.512829780578613
],
[
3.816309928894043,
1.717900037765503,
5.493380069732666
],
[
1.9646999835968018,
1.7641700506210327,
3.697360038757324
],
[
5.649380207061768,
3.4924099445343018,
5.548399925231934
],
[
1.9900599718093872,
1.769260048866272,
7.320849895477295
],
[
5.681869983673096,
-0.02150999940931797,
5.480160236358643
],
[
0.06866999715566635,
0.017160000279545784,
3.6749000549316406
],
[
3.818700075149536,
6.9992899894714355,
3.6484100818634033
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7780451377355970368524826007659159334560549314822516829914311785258416037424196470183169386419420083607397342389284948746293383737590968349033235780284137
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.03432599827647209,
-0.34957998991012573,
0.00469799991697073
],
[
-0.18579599261283875,
0.13051199913024902,
0.1276630014181137
],
[
-0.01497500017285347,
0.21742300689220428,
0.1472190022468567
],
[
0.004029999952763319,
0.23552800714969635,
0.2805590033531189
],
[
-0.00444599986076355,
-0.24002599716186523,
0.039882998913526535
],
[
-0.10401199758052826,
0.04382700100541115,
0.08813399821519852
],
[
0.17555999755859375,
0.02900400012731552,
0.009599000215530396
],
[
0.15987099707126617,
0.07544100284576416,
-0.20290899276733398
],
[
-0.31713199615478516,
0.18103399872779846,
-0.31166499853134155
],
[
-0.22592699527740479,
0.19100800156593323,
0.13316600024700165
],
[
0.1760140061378479,
0.3423539996147156,
-0.03331499919295311
],
[
0.20980100333690643,
-0.08602800220251083,
0.27792298793792725
],
[
-0.23291100561618805,
0.05854500085115433,
-0.16996799409389496
],
[
0.09801699966192245,
-0.09838400036096573,
-0.16955700516700745
],
[
0.39481601119041443,
0.24301500618457794,
-0.16619600355625153
],
[
-0.0561860017478466,
0.20412999391555786,
0.025363000109791756
],
[
-0.2542630136013031,
-0.16359099745750427,
-0.11982599645853043
],
[
-0.14094200730323792,
0.050501998513936996,
-0.04599099978804588
],
[
-0.060520999133586884,
-0.32450801134109497,
-0.15189500153064728
],
[
0.2020619958639145,
-0.20208300650119781,
0.1350329965353012
],
[
-0.0388059988617897,
0.021013999357819557,
0.10884399712085724
],
[
0.14278799295425415,
0.11660800129175186,
0.2023089975118637
],
[
-0.06368599832057953,
-0.027581000700592995,
-0.3085469901561737
],
[
0.011172999627888203,
-0.013535000383853912,
0.4329020082950592
],
[
0.02682800032198429,
-0.20231999456882477,
-0.07214400172233582
],
[
0.060853999108076096,
0.1240060031414032,
0.02047000080347061
],
[
-0.15843500196933746,
-0.17701099812984467,
-0.18175899982452393
],
[
0.1535010039806366,
-0.13849599659442902,
-0.4393230080604553
],
[
0.08474600315093994,
-0.2665019929409027,
0.2700200080871582
],
[
-0.23216299712657928,
0.07540299743413925,
0.06938199698925018
],
[
0.19630800187587738,
-0.17803700268268585,
-0.12035000324249268
],
[
0.030154999345541,
0.12907299399375916,
0.12048500031232834
]
] | null |
[] | null | null | null | -118.994423 | null | 0.293723 | 0.492501 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:52:48 |
12979015373715311572510549437536981552505445559427121313816373039359207355969153328380771770684301638223106394021534737191062530076350879420301170175004022
|
PO_1297901537371531157251054
| null | null | null |
[
"deepmd_set.000_871"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:28 |
10158300873004037329558477939295847766730003663475336803749934774975993561840548753283982312856971367983472504524775932033918756257210124443429180147741442
|
CO_1015830087300403732955847
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.590526103973389,
0,
0
],
[
-0.09435854852199554,
3.971719980239868,
0
],
[
0.020626213401556015,
-0.3248113989830017,
14.524128913879395
]
] |
[
[
5.360079765319824,
0.14568999409675598,
3.7351698875427246
],
[
4.137350082397461,
3.819499969482422,
1.3662300109863281
],
[
0.9723299741744995,
3.7258200645446777,
0.24383999407291412
],
[
2.868540048599243,
0.1329600065946579,
4.94651985168457
],
[
1.1630100011825562,
2.13850998878479,
4.285510063171387
],
[
3.6235899925231934,
2.1459898948669434,
3.2673699855804443
],
[
3.965440034866333,
3.7668399810791016,
7.352139949798584
],
[
0.5624499917030334,
3.676419973373413,
6.085569858551025
],
[
1.5994600057601929,
3.6272799968719482,
8.453900337219238
],
[
0.06431999802589417,
1.9368300437927246,
1.8295799493789673
],
[
1.904360055923462,
0.012090000323951244,
2.625230073928833
],
[
-0.016419999301433563,
1.69173002243042,
7.783870220184326
],
[
3.294950008392334,
1.6824899911880493,
8.874340057373047
],
[
4.515059947967529,
1.7854700088500977,
5.563620090484619
],
[
2.0979599952697754,
1.8742899894714355,
6.836510181427002
],
[
2.260999917984009,
1.93271005153656,
1.070930004119873
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3518116450788465288255961769828287353667641596157078507061866395950784142516224910981690366933192669307400406875144414425645037084470444925939366597981167
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.8208910226821899,
-0.17402200400829315,
0.09714300185441971
],
[
-0.38288599252700806,
0.31536200642585754,
0.25782400369644165
],
[
-0.3135469853878021,
0.6651740074157715,
0.6460070013999939
],
[
0.009940999560058117,
-0.41840800642967224,
-0.08960500359535217
],
[
0.4228860139846802,
-0.4857180118560791,
-0.06815200299024582
],
[
-0.28287601470947266,
-0.2839590013027191,
-0.08449800312519073
],
[
-0.36285701394081116,
-0.28788501024246216,
-0.02368300035595894
],
[
-0.26795899868011475,
0.7140690088272095,
0.3516019880771637
],
[
0.019229000434279442,
0.4212310016155243,
-0.33983299136161804
],
[
-0.2689479887485504,
-0.21003900468349457,
0.2360360026359558
],
[
0.3820030093193054,
0.013469000346958637,
-0.38955000042915344
],
[
-0.2790749967098236,
0.11874900013208389,
0.3850269913673401
],
[
-0.05524199828505516,
0.07720699906349182,
-0.23932500183582306
],
[
0.04801600053906441,
0.36246201395988464,
0.14235499501228333
],
[
0.9122120141983032,
-0.4594079852104187,
-0.9761229753494263
],
[
1.2399929761886597,
-0.3682830035686493,
0.0947749987244606
]
] | null |
[
[
-7.507418155670166,
0.8610420823097229,
-1.1757045984268188
],
[
0.8610420823097229,
-12.186692237854004,
0.39551258087158203
],
[
-1.1757045984268188,
0.39551258087158203,
-6.803136825561523
]
] | true | null | null | -53.882404 | null | 0.657718 | 1.4128 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:55:05 |
4247692731954901662977208424753708562048471960447556750018012489586532859881505653616623563761672891061564886401822577150279828913899345991413062865129298
|
PO_4247692731954901662977208
| null | null | null |
[
"data.042_set.000_10"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:27 |
10168821389650085157676873637170251101067943479056251609379358489683336094456072265387659190034542800187848235005986296821636015383114957624369428371434289
|
CO_1016882138965008515767687
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.345443248748779,
0,
0
],
[
0.013717250898480415,
5.442719459533691,
0
],
[
0.08056998997926712,
-0.12805816531181335,
5.249230861663818
]
] |
[
[
1.335610032081604,
4.050869941711426,
1.309000015258789
],
[
1.4284499883651733,
3.96124005317688,
3.9451100826263428
],
[
2.7576000690460205,
2.688270092010498,
2.6219398975372314
],
[
0.1286499947309494,
2.568350076675415,
5.231480121612549
],
[
0.05874999985098839,
5.321529865264893,
2.6869399547576904
],
[
4.089260101318359,
4.015349864959717,
3.9763998985290527
],
[
0.007540000136941671,
0.05837000161409378,
0.014069999568164349
],
[
4.033669948577881,
4.046090126037598,
1.2606500387191772
],
[
2.6505401134490967,
0.031109999865293503,
0.0053400001488626
],
[
2.742140054702759,
5.323910236358643,
2.5977699756622314
],
[
4.05797004699707,
1.3025599718093872,
3.9279699325561523
],
[
1.4141499996185303,
1.2311899662017822,
3.859260082244873
],
[
2.709059953689575,
2.5923500061035156,
5.230770111083984
],
[
1.3802399635314941,
1.314170002937317,
1.3799400329589844
],
[
4.019040107727051,
1.3206900358200073,
1.335170030593872
],
[
5.371260166168213,
2.672450065612793,
2.5968399047851562
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4344476974666596725676471052094205058224798901683299722976453633305020093669290116113475303771045910909501466461848859914311116216526404870362951753661176
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.22545300424098969,
0.07855500280857086,
-0.145688995718956
],
[
-0.3586229979991913,
0.3766250014305115,
0.031592000275850296
],
[
-0.2729710042476654,
0.16603699326515198,
-0.07929299771785736
],
[
-0.28105399012565613,
-0.3188669979572296,
0.1488499939441681
],
[
-0.496069997549057,
0.4276669919490814,
-0.7967720031738281
],
[
-0.08443800359964371,
-0.5100250244140625,
0.20542599260807037
],
[
0.20764599740505219,
-0.2385299950838089,
-0.19533400237560272
],
[
0.3462199866771698,
0.004505000077188015,
-0.12949199974536896
],
[
0.026957999914884567,
-0.08820100128650665,
-0.14444799721240997
],
[
0.21771100163459778,
0.11948499828577042,
0.37009599804878235
],
[
0.06464800238609314,
-0.4860289990901947,
-0.002082000020891428
],
[
0.03959299996495247,
0.5315920114517212,
0.4820829927921295
],
[
0.38916099071502686,
-0.4049519896507263,
0.38941100239753723
],
[
-0.24791300296783447,
0.16248099505901337,
-0.31578299403190613
],
[
0.19678300619125366,
0.06565999984741211,
-0.22690199315547943
],
[
0.02741999924182892,
0.11314000189304352,
0.40840500593185425
]
] | null |
[
[
54.72544860839844,
-0.7884276509284973,
-3.1477901935577393
],
[
-0.7884276509284973,
55.15371322631836,
4.935715198516846
],
[
-3.1477901935577393,
4.935715198516846,
55.3656005859375
]
] | true | null | null | -53.153912 | null | 0.474007 | 1.031421 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:28:51 |
10569347871984712485537357683398304599119066543341443555674021377929951341642197439978679874479045364577886766483463138609617626795201706869076349826787537
|
PO_1056934787198471248553735
| null | null | null |
[
"deepmd_set.000_938"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:28 |
10171836032320888783033841305966702108156977177540515376064909410968378490641386375535556793768114178209035873589634555580244847548008709906574285221477548
|
CO_1017183603232088878303384
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.15806770324707,
0,
0
],
[
2.538982629776001,
4.52925968170166,
0
],
[
-0.11660423129796982,
-0.18390926718711853,
8.413986206054688
]
] |
[
[
4.989610195159912,
4.367609977722168,
4.309840202331543
],
[
1.2566200494766235,
0.7816600203514099,
2.0389699935913086
],
[
5.175559997558594,
3.020819902420044,
2.0968899726867676
],
[
3.7826099395751953,
1.9429600238800049,
4.176159858703613
],
[
5.230760097503662,
4.408380031585693,
0.09042000025510788
],
[
2.6861801147460938,
3.0563199520111084,
1.9852399826049805
],
[
1.1290899515151978,
0.5509399771690369,
6.331349849700928
],
[
4.886079788208008,
2.867719888687134,
6.2836198806762695
],
[
1.3229700326919556,
2.173870086669922,
8.340009689331055
],
[
3.655519962310791,
0.6766200065612793,
6.379590034484863
],
[
3.8840200901031494,
2.415339946746826,
0.07626999914646149
],
[
5.081910133361816,
-0.018540000542998314,
8.34652042388916
],
[
3.9060399532318115,
0.6454899907112122,
2.1003000736236572
],
[
2.248039960861206,
2.968100070953369,
6.480810165405273
],
[
2.4835500717163086,
4.349180221557617,
4.102819919586182
],
[
1.170259952545166,
2.0558900833129883,
4.176539897918701
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6903475533996397305154673893555466557653042696304003684556117733571534573655453274374396791163293206070950006595532059610826819302729576232878030590556966
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.18690399825572968,
-0.24536100029945374,
-0.5721489787101746
],
[
0.5384010076522827,
0.04705899953842163,
0.1114249974489212
],
[
0.18258200585842133,
-0.30020999908447266,
0.5354629755020142
],
[
-0.22912800312042236,
0.8251349925994873,
0.11219000071287155
],
[
-0.23859600722789764,
0.9966660141944885,
-0.6007090210914612
],
[
-0.6048359870910645,
-0.31982100009918213,
0.7978799939155579
],
[
-0.01782499998807907,
0.4456709921360016,
-0.26157501339912415
],
[
0.1690330058336258,
-0.13630899786949158,
0.14420700073242188
],
[
-1.0147089958190918,
-0.9548239707946777,
1.1587549448013306
],
[
-0.02644200064241886,
0.0003319999959785491,
-0.10295800119638443
],
[
0.3181940019130707,
-0.8686019778251648,
-0.7227200269699097
],
[
0.06854700297117233,
0.06972900032997131,
0.5807579755783081
],
[
-0.26093798875808716,
0.4488149881362915,
-0.12085799872875214
],
[
0.8189030289649963,
-0.0021389999892562628,
-1.974010944366455
],
[
-0.08727599680423737,
-0.3898949921131134,
0.6336079835891724
],
[
0.1971849948167801,
0.3837530016899109,
0.280692994594574
]
] | null |
[
[
-1.294227957725525,
1.7476927042007446,
-0.7855666875839233
],
[
1.7476927042007446,
-2.213716983795166,
0.6424155831336975
],
[
-0.7855666875839233,
0.6424155831336975,
3.3446779251098633
]
] | true | null | null | -58.540844 | null | 0.83362 | 2.13713 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:15:56 |
13335869266915474848014771735003406332103588046493024098849665496204307476441203450582877804768404451385733363742557917183147855218343433958413409722267535
|
PO_1333586926691547484801477
| null | null | null |
[
"data.008_set.000_71"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:27 |
10177949176009345251359557916387843571202131329309904676004687004879834302065494027834540549636720288765175251872758403851094215807313835302109794336168620
|
CO_1017794917600934525135955
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
6.318622589111328,
0,
0
],
[
-0.000001087999976334686,
6.318624019622803,
0
],
[
-8.700000080352766e-7,
-0.0000024870000743248966,
6.3186187744140625
]
] |
[
[
4.005799770355225,
6.0167999267578125,
0.7357699871063232
],
[
0.6686199903488159,
2.602979898452759,
5.872759819030762
],
[
5.457779884338379,
0.6481900215148926,
4.9156599044799805
],
[
0.4979099929332733,
2.7107999324798584,
3.0189499855041504
],
[
5.903830051422119,
5.108099937438965,
0.04510999843478203
],
[
4.747910022735596,
1.4388999938964844,
2.6782400608062744
],
[
2.521480083465576,
1.7451599836349487,
1.2309099435806274
],
[
5.205319881439209,
5.209070205688477,
3.070420026779175
],
[
1.8247499465942383,
0.0700799971818924,
5.520820140838623
],
[
0.999459981918335,
4.672669887542725,
4.193880081176758
],
[
3.250380039215088,
3.4694600105285645,
2.866339921951294
],
[
5.235610008239746,
3.2966599464416504,
1.1773799657821655
],
[
3.5841898918151855,
1.6314400434494019,
5.303860187530518
],
[
0.12308000028133392,
0.5471199750900269,
1.5507500171661377
],
[
3.513360023498535,
4.774640083312988,
5.113900184631348
],
[
3.0094099044799805,
0.28824999928474426,
3.2541399002075195
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
6411043307618703289695276248900033215096803800769587528473422070733755230995150507466788090670945292137704378463649349160734655405073498648188984205755992
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.0206270217895508,
1.0298570394515991,
1.2334870100021362
],
[
0.20056700706481934,
-0.16639800369739532,
-0.21422700583934784
],
[
2.1708920001983643,
-0.8131160140037537,
-0.3880020081996918
],
[
0.3657119870185852,
-0.5464770197868347,
-0.1668040007352829
],
[
1.8079190254211426,
-0.5810400247573853,
-1.4275920391082764
],
[
0.019895000383257866,
1.353324055671692,
0.2216469943523407
],
[
-0.33984801173210144,
-0.07757200300693512,
0.023298999294638634
],
[
-0.2558490037918091,
-0.2712570130825043,
-0.42190900444984436
],
[
-0.9002339839935303,
0.854138970375061,
1.0279020071029663
],
[
0.3753719925880432,
-0.0662899985909462,
0.10579799860715866
],
[
-0.26065099239349365,
0.21908900141716003,
0.43209001421928406
],
[
-0.823166012763977,
-0.7351790070533752,
0.4493570029735565
],
[
-1.4128450155258179,
1.716709017753601,
0.17215900123119354
],
[
1.4652769565582275,
0.20457600057125092,
-0.8002039790153503
],
[
0.35859599709510803,
-0.6969590187072754,
-0.7426289916038513
],
[
-1.7510110139846802,
-1.4234050512313843,
0.4956290125846863
]
] | null |
[
[
-3.502262592315674,
0.3087961971759796,
-3.1948394775390625
],
[
0.3087961971759796,
-6.3964524269104,
2.2952842712402344
],
[
-3.1948394775390625,
2.2952842712402344,
-10.175678253173828
]
] | true | null | null | -51.975296 | null | 1.311271 | 2.375752 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:08:59 |
1176443682439473369760273551092434239618127254271119068489774947090462704143008486820329550655531060779925259803508525630770615277976352475660074129777128
|
PO_1176443682439473369760273
| null | null | null |
[
"data.016_set.000_237"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:27 |
10183332678428294464376659821160930266879617768286971512315513041100319133987859629735538444391742572926519507872566378454371491406198713552162084089377633
|
CO_1018333267842829446437665
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu32
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 32 |
[
[
8.051007270812988,
0,
0
],
[
-0.15137164294719696,
7.757795333862305,
0
],
[
-0.05871858075261116,
0.0011550779454410076,
7.915764331817627
]
] |
[
[
6.261710166931152,
3.4215900897979736,
2.6112899780273438
],
[
1.9631099700927734,
2.0266098976135254,
6.388269901275635
],
[
5.9021501541137695,
6.8966498374938965,
0.9962900280952454
],
[
6.196919918060303,
1.7403199672698975,
4.689489841461182
],
[
5.834179878234863,
6.078760147094727,
5.410719871520996
],
[
6.952559947967529,
1.0218000411987305,
2.3409600257873535
],
[
0.1260800063610077,
4.805960178375244,
0.15519000589847565
],
[
2.256850004196167,
6.0005998611450195,
1.3917399644851685
],
[
4.529069900512695,
2.3445699214935303,
0.8093400001525879
],
[
7.054679870605469,
5.432509899139404,
3.3921000957489014
],
[
-0.09837999939918518,
2.5586700439453125,
6.81702995300293
],
[
3.6243999004364014,
6.251049995422363,
6.886529922485352
],
[
6.45890998840332,
7.699419975280762,
4.065989971160889
],
[
0.4036700129508972,
2.971090078353882,
1.8172600269317627
],
[
3.607990026473999,
4.064080238342285,
7.378739833831787
],
[
2.5144500732421875,
4.234580039978027,
4.7696099281311035
],
[
4.513519763946533,
4.616489887237549,
4.164959907531738
],
[
4.338160037994385,
0.04566999897360802,
5.032830238342285
],
[
3.674149990081787,
0.46873998641967773,
0.3205299973487854
],
[
4.651100158691406,
5.572179794311523,
1.9419300556182861
],
[
2.039370059967041,
1.6765799522399902,
1.1174299716949463
],
[
0.22502000629901886,
7.379479885101318,
2.411329984664917
],
[
4.736710071563721,
0.36653000116348267,
2.6741700172424316
],
[
0.436489999294281,
0.2879599928855896,
0.2752400040626526
],
[
6.237060070037842,
3.5519800186157227,
7.442490100860596
],
[
0.44477999210357666,
1.0781899690628052,
4.776100158691406
],
[
1.0109000205993652,
6.155119895935059,
4.347539901733398
],
[
3.1117000579833984,
3.8777101039886475,
2.2368900775909424
],
[
1.8120700120925903,
7.1266398429870605,
6.1578898429870605
],
[
2.951479911804199,
1.9284000396728516,
4.419740200042725
],
[
5.677030086517334,
1.2477400302886963,
7.056879997253418
],
[
0.07746999710798264,
3.470989942550659,
4.455480098724365
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
4032731099722737273273567706381929607179423703625689006609017256268611697716185805285383733512877686494787516040671234323395820826810260106414047196383404
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-1.1190340518951416,
-0.45353901386260986,
-0.2518559992313385
],
[
1.644225001335144,
-0.29490700364112854,
1.4454059600830078
],
[
2.4003920555114746,
2.1395740509033203,
-2.145540952682495
],
[
-1.8543410301208496,
6.058493137359619,
1.8169859647750854
],
[
-0.03892999887466431,
-1.1534520387649536,
2.0030078887939453
],
[
-1.4626140594482422,
4.952180862426758,
-3.38270902633667
],
[
0.5259720087051392,
0.6754509806632996,
0.31366899609565735
],
[
-0.31946301460266113,
0.471125990152359,
-0.5218679904937744
],
[
0.9157220125198364,
2.024630069732666,
1.6738280057907104
],
[
-0.4077709913253784,
0.14471200108528137,
-0.5787280201911926
],
[
0.6488630175590515,
-1.1184070110321045,
-0.3141019940376282
],
[
2.0990660190582275,
-0.3478429913520813,
0.45024600625038147
],
[
0.9218739867210388,
-6.572680950164795,
0.2625640034675598
],
[
-0.6678749918937683,
1.0360679626464844,
0.33552199602127075
],
[
-0.37830498814582825,
-0.7914850115776062,
0.016971999779343605
],
[
-2.2415759563446045,
-0.006297999992966652,
1.185768961906433
],
[
2.0842409133911133,
-0.044815000146627426,
-0.5168830156326294
],
[
-0.47611701488494873,
-0.05294499918818474,
0.6797850131988525
],
[
0.08319800347089767,
-3.3427839279174805,
-1.1066230535507202
],
[
-1.40630304813385,
-1.7252769470214844,
1.1283199787139893
],
[
0.5990849733352661,
0.6806560158729553,
0.494145005941391
],
[
3.1063179969787598,
-2.9360599517822266,
0.7341160178184509
],
[
-1.470154047012329,
0.3267970085144043,
-0.4796079993247986
],
[
-0.5377560257911682,
-0.23112399876117706,
-1.7210259437561035
],
[
-3.0289080142974854,
1.8020620346069336,
0.9222350120544434
],
[
1.1784809827804565,
-0.42944300174713135,
-0.03367999941110611
],
[
-0.11217699944972992,
-0.52531498670578,
-0.783115029335022
],
[
-0.7916470170021057,
-1.1689709424972534,
0.15615400671958923
],
[
-1.1457070112228394,
1.825361967086792,
0.6259480118751526
],
[
0.677200973033905,
-0.20336100459098816,
-1.8764549493789673
],
[
0.4462060034275055,
-0.9761019945144653,
-0.4244219958782196
],
[
0.1278340071439743,
0.23769600689411163,
-0.10805799812078476
]
] | null |
[
[
14.035890579223633,
-4.354824542999268,
-8.484720230102539
],
[
-4.354824542999268,
17.476459503173828,
0.2980473041534424
],
[
-8.484720230102539,
0.2980473041534424,
-5.797857284545898
]
] | true | null | null | -98.381577 | null | 2.285573 | 6.642208 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:24:48 |
1716789443853313856860494557597585391208804230474330698592158171136653629820982893823156709553540547476067986338717038353940458990833916290042469167877608
|
PO_1716789443853313856860494
| null | null | null |
[
"data.003_set.000_66"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:27 |
10187939879500522358582437884493574407263912068647647944439730803976749758451380245706284823156848076606877966969239524257257983433636657096510466685818642
|
CO_1018793987950052235858243
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
4.206966400146484,
0,
0
],
[
2.035163164138794,
3.8248682022094727,
0
],
[
0.17205728590488434,
0.13915477693080902,
7.150607585906982
]
] |
[
[
4.2447099685668945,
2.590369939804077,
1.7983900308609009
],
[
6.3089399337768555,
3.879240036010742,
3.5493900775909424
],
[
4.315420150756836,
3.9553399085998535,
7.134819984436035
],
[
4.208889961242676,
3.8775999546051025,
3.5911600589752197
],
[
3.2608799934387207,
0.769349992275238,
5.365389823913574
],
[
1.1430799961090088,
0.747979998588562,
5.352019786834717
],
[
2.1436500549316406,
2.586210012435913,
1.764449954032898
],
[
2.056309938430786,
3.791369915008545,
0.00675999978557229
],
[
3.1964199542999268,
1.9825199842453003,
3.58171010017395
],
[
4.299210071563721,
2.6756699085235596,
5.3375701904296875
],
[
5.198800086975098,
1.9134900569915771,
0.009159999899566174
],
[
2.180989980697632,
2.6625399589538574,
5.373119831085205
],
[
3.1725199222564697,
0.6767699718475342,
1.7835500240325928
],
[
1.104740023612976,
1.9630099534988403,
3.601639986038208
],
[
1.0898799896240234,
0.6767899990081787,
1.7901099920272827
],
[
3.1145598888397217,
1.9060100317001343,
0.009739999659359455
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
10648295796181006264329730944870931027965675050534396032098508233503689915455512469125632971259171862006979815395176136052319780513587063793422573763000077
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.265516996383667,
0.14878299832344055,
0.19188299775123596
],
[
-0.29310399293899536,
-0.13881699740886688,
0.6206750273704529
],
[
-0.10157400369644165,
-0.030132999643683434,
0.31523698568344116
],
[
0.1198749989271164,
0.1856900006532669,
-0.6263499855995178
],
[
0.3595989942550659,
0.016932999715209007,
-0.09268999844789505
],
[
0.4658679962158203,
0.25469401478767395,
0.5808299779891968
],
[
-0.7100489735603333,
0.25403299927711487,
1.1375459432601929
],
[
-0.9860190153121948,
0.8202540278434753,
-0.21675699949264526
],
[
0.0523499995470047,
-0.7540929913520813,
-0.4374859929084778
],
[
-0.48888400197029114,
0.058772001415491104,
1.2018849849700928
],
[
0.3919300138950348,
-0.9813179969787598,
-0.49661800265312195
],
[
0.321058988571167,
0.44805198907852173,
-0.09102600067853928
],
[
1.0435620546340942,
0.2720319926738739,
0.004592000041157007
],
[
-0.14115600287914276,
-0.16934800148010254,
-1.2883460521697998
],
[
-0.008356999605894089,
0.4484120011329651,
-0.11143100261688232
],
[
0.24179400503635406,
-0.8346740007400513,
-0.6906920075416565
]
] | null |
[
[
198.56761169433594,
3.0464255809783936,
-3.254511833190918
],
[
3.0464255809783936,
174.6979217529297,
-3.089752674102783
],
[
-3.254511833190918,
-3.089752674102783,
177.34417724609375
]
] | true | null | null | -22.026814 | null | 0.85858 | 1.364812 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:13:51 |
5735284673123884039971584023521240032065105902481573486118224714763390695971341056412343436307726039211357158815007229574128201655611240915433403836962036
|
PO_5735284673123884039971584
| null | null | null |
[
"deepmd_set.000_32"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:27 |
10191917513426726019112225943419597539866207683846169035709541131379039955350823955390053348313506850308411760310881569726895059822577790179020122932951193
|
CO_1019191751342672601911222
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.794427871704102,
0,
0
],
[
-0.16488565504550934,
5.852373123168945,
0
],
[
0.027279647067189217,
0.16783446073532104,
5.804036617279053
]
] |
[
[
4.221940040588379,
4.441269874572754,
1.443120002746582
],
[
1.302150011062622,
4.467040061950684,
1.4704099893569946
],
[
2.874890089035034,
0.03954000025987625,
0.00033999999868683517
],
[
1.4388200044631958,
1.612879991531372,
4.398719787597656
],
[
-0.12387999892234802,
5.898240089416504,
2.9132699966430664
],
[
5.680389881134033,
2.8692400455474854,
0.009479999542236328
],
[
2.8944900035858154,
3.1379001140594482,
5.770890235900879
],
[
1.388350009918213,
1.4725199937820435,
1.400820016860962
],
[
1.3817100524902344,
4.51662015914917,
4.314119815826416
],
[
4.23084020614624,
4.524109840393066,
4.326539993286133
],
[
4.256189823150635,
1.5307199954986572,
1.4859199523925781
],
[
-0.06645999848842621,
3.0426299571990967,
2.921260118484497
],
[
2.8146800994873047,
2.979530096054077,
2.9380099773406982
],
[
5.641580104827881,
6.010459899902344,
5.7753801345825195
],
[
2.7699100971221924,
5.934589862823486,
2.8807899951934814
],
[
4.390679836273193,
1.5381499528884888,
4.396029949188232
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
2918218188305029592092949597705857520466218230222734700536716470082885459443966056142095492900871046407248394039896533560827798431522132192821867752450996
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.013766000047326088,
-0.07792799919843674,
0.0715389996767044
],
[
0.20452600717544556,
-0.26996201276779175,
-0.23294000327587128
],
[
0.12137000262737274,
-0.32671400904655457,
0.038649000227451324
],
[
-0.12974700331687927,
-0.09648899734020233,
-0.21696799993515015
],
[
-0.11768600344657898,
0.34388598799705505,
-0.06035400182008743
],
[
0.16638900339603424,
0.5295460224151611,
-0.02370299957692623
],
[
-0.3036139905452728,
-0.21967199444770813,
0.23461300134658813
],
[
0.15922999382019043,
0.2524060010910034,
0.2518480122089386
],
[
-0.14139099419116974,
-0.07636900246143341,
0.3695420026779175
],
[
0.06482899934053421,
0.0518920011818409,
0.09059999883174896
],
[
0.340736985206604,
-0.06175599992275238,
-0.07303500175476074
],
[
-0.03376099839806557,
-0.25476598739624023,
-0.08832699805498123
],
[
0.06635300070047379,
0.048583999276161194,
-0.2277349978685379
],
[
0.11896000057458878,
-0.1811079978942871,
0.19943499565124512
],
[
-0.1834219992160797,
0.13735699653625488,
0.1462409943342209
],
[
-0.3479189872741699,
0.20052200555801392,
-0.47963398694992065
]
] | null |
[] | null | null | null | -58.807423 | null | 0.342574 | 0.625544 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:12:35 |
7717221828435496772783102249483348782629319961164924415447540263596099747076815812866598559056004436919599129847747656128955355567775120936372225509787402
|
PO_7717221828435496772783102
| null | null | null |
[
"deepmd_set.000_536"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:28 |
10214683118310819632657392883841977848504771059271492697680163664842221537390162464640784058241003312310303354914350404548974686472729481612081167780979808
|
CO_1021468311831081963265739
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
4.916542053222656,
0,
0
],
[
0,
3.5099940299987793,
0
],
[
-0.000005441000212158542,
0,
17.833080291748047
]
] |
[
[
0.9295200109481812,
2.8828999996185303,
0.7376599907875061
],
[
0.0860700011253357,
1.3604300022125244,
7.794710159301758
],
[
4.479879856109619,
3.231909990310669,
9.339730262756348
],
[
4.208660125732422,
0.49285998940467834,
14.664899826049805
],
[
0.08078999817371368,
3.3297998905181885,
12.92549991607666
],
[
1.2799299955368042,
2.8876900672912598,
6.394239902496338
],
[
3.0244901180267334,
0.571940004825592,
16.431699752807617
],
[
2.638859987258911,
1.1238600015640259,
2.0405900478363037
],
[
2.9014899730682373,
2.9351000785827637,
3.5314900875091553
],
[
4.423910140991211,
0.4567500054836273,
5.308050155639648
],
[
0.25064000487327576,
1.0838600397109985,
16.883499145507812
],
[
1.996880054473877,
1.2352399826049805,
5.109429836273193
],
[
1.604580044746399,
3.412480115890503,
9.461210250854492
],
[
2.473479986190796,
1.6797499656677246,
8.147950172424316
],
[
0.714900016784668,
2.2279000282287598,
3.057539939880371
],
[
3.324660062789917,
2.680579900741577,
0.505620002746582
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
12166515645581293610605464785170465247939877607338993137082913057912149807895599513887413913974470030362197580872525201552081182187331048970062743532466193
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.12957200407981873,
0.11113599687814713,
-0.14040100574493408
],
[
-0.10703899711370468,
0.021700000390410423,
-0.37654200196266174
],
[
-4.160314083099365,
-0.7691709995269775,
0.03412200137972832
],
[
0.0628030002117157,
1.2421289682388306,
1.2976020574569702
],
[
1.2689470052719116,
-1.3465800285339355,
-3.0699820518493652
],
[
-0.07557599991559982,
0.9892309904098511,
1.010254979133606
],
[
-2.676429033279419,
0.19477100670337677,
1.8108470439910889
],
[
-0.4593609869480133,
-0.46449199318885803,
-0.5733590126037598
],
[
1.0483369827270508,
-0.16699600219726562,
0.9498460292816162
],
[
-0.35171499848365784,
0.5204539895057678,
-0.4039979875087738
],
[
0.9397680163383484,
0.3490949869155884,
0.47176599502563477
],
[
0.4537310004234314,
-0.8028050065040588,
-0.9874780178070068
],
[
3.0726370811462402,
0.34265801310539246,
0.2672249972820282
],
[
1.1313860416412354,
-0.3860960006713867,
-0.34887900948524475
],
[
-1.1692960262298584,
-0.05549899861216545,
0.5298449993133545
],
[
0.8925480246543884,
0.22046500444412231,
-0.4708699882030487
]
] | null |
[
[
2.0011026859283447,
-0.29951223731040955,
-4.692143440246582
],
[
-0.29951223731040955,
-7.045468807220459,
-1.492248296737671
],
[
-4.692143440246582,
-1.492248296737671,
0.3910018503665924
]
] | true | null | null | -46.431313 | null | 1.690323 | 4.230958 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:21:25 |
1883825086293232959129029775789619894005020536551756220967799435254224558946965428479818984619185448163034016620049357548691515263290898196535995782942439
|
PO_1883825086293232959129029
| null | null | null |
[
"data.040_set.000_20"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:28 |
102192145552869802607319159110358804524107888390436079887469805155291098887652200035466621279120386865025618408532942370962639657171362940674639631455818
|
CO_1021921455528698026073191
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.21829080581665,
0,
0
],
[
-0.08372660726308823,
5.028744697570801,
0
],
[
-0.07315956056118011,
0.06433533132076263,
5.109986782073975
]
] |
[
[
-0.03869999945163727,
2.501539945602417,
0.011699999682605267
],
[
5.134779930114746,
2.543570041656494,
2.556999921798706
],
[
-0.10034999996423721,
5.038099765777588,
2.5617499351501465
],
[
1.261489987373352,
1.276900053024292,
1.282170057296753
],
[
2.5346200466156006,
2.552459955215454,
2.5504300594329834
],
[
3.775670051574707,
3.830159902572632,
3.8238799571990967
],
[
1.2143900394439697,
1.3085600137710571,
3.844399929046631
],
[
3.8513400554656982,
1.3281500339508057,
3.8055200576782227
],
[
1.2092000246047974,
3.7870500087738037,
1.2725900411605835
],
[
3.8708600997924805,
1.2752200365066528,
1.2842799425125122
],
[
5.143400192260742,
0.07750999927520752,
5.099289894104004
],
[
2.47733998298645,
5.060180187225342,
2.5495100021362305
],
[
1.1627600193023682,
3.8174400329589844,
3.859800100326538
],
[
2.558120012283325,
2.501189947128296,
0.009999999776482582
],
[
2.5441999435424805,
5.016469955444336,
0.01730000041425228
],
[
3.8489201068878174,
3.790210008621216,
1.27183997631073
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
3202446316398195007075669114851892573857978228781537844173478789606174284195169682958119241930100425168165341595425915805908567039479038802345997158140939
| 1 |
VASP
|
DFT-PBE
| null |
[
[
-0.5086089968681335,
0.25321000814437866,
-0.21512000262737274
],
[
0.30824899673461914,
0.2710379958152771,
-0.0830250009894371
],
[
-0.39130499958992004,
0.4812290072441101,
-0.16274499893188477
],
[
0.015451000072062016,
-0.24416899681091309,
0.10336799919605255
],
[
-0.4937799870967865,
0.1325729936361313,
0.07499799877405167
],
[
0.3401409983634949,
-0.2726289927959442,
0.36295199394226074
],
[
0.6436660289764404,
-0.09251800179481506,
-0.29002198576927185
],
[
-0.522458016872406,
-0.6450899839401245,
0.5153369903564453
],
[
0.2620910108089447,
-0.02412400022149086,
0.020864000543951988
],
[
0.20952700078487396,
-0.24345900118350983,
0.10171400010585785
],
[
-0.33696800470352173,
-0.0875139981508255,
0.23531900346279144
],
[
-0.07056599855422974,
-0.03618299961090088,
0.26562801003456116
],
[
0.7032750248908997,
-0.0907370001077652,
-0.2934829890727997
],
[
0.34602901339530945,
0.24385599792003632,
-0.22282999753952026
],
[
-0.3365910053253174,
0.4743410050868988,
-0.5111690163612366
],
[
-0.1668729931116104,
-0.12023700028657913,
0.09777700155973434
]
] | null |
[
[
103.36486053466797,
4.560555458068848,
3.979931354522705
],
[
4.560555458068848,
103.66980743408203,
-3.1784589290618896
],
[
3.979931354522705,
-3.1784589290618896,
103.31769561767578
]
] | true | null | null | -43.135773 | null | 0.51578 | 0.977075 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T15:06:15 |
3753337238827968261325220209279813562951748005830282484319593686009135877512592653214031960075608318823018783450620968084114323720400214783316410593059154
|
PO_3753337238827968261325220
| null | null | null |
[
"deepmd_set.000_566"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:27 |
10226758276739008266175138919604047906583260118371190068861676661237584856475856540396884249481724081019087946843648314524926054173265239379451549208446422
|
CO_1022675827673900826617513
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
Cu16
|
Cu
|
A
|
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29
] |
[
"Cu"
] |
[
1
] | 1 | 16 |
[
[
5.326066493988037,
0,
0
],
[
0.08717242628335953,
3.9849019050598145,
0
],
[
-0.3572275638580322,
0.12859976291656494,
12.719762802124023
]
] |
[
[
1.6278599500656128,
3.995850086212158,
8.317119598388672
],
[
3.6600799560546875,
0.06713999807834625,
0.5589699745178223
],
[
5.275559902191162,
2.307800054550171,
1.0364099740982056
],
[
1.3185299634933472,
3.968669891357422,
0.46285000443458557
],
[
5.22760009765625,
2.321890115737915,
3.8725199699401855
],
[
3.7231099605560303,
3.9134199619293213,
3.4304299354553223
],
[
4.216259956359863,
0.21804000437259674,
8.032540321350098
],
[
2.5172500610351562,
2.079050064086914,
1.8028000593185425
],
[
3.4761500358581543,
3.9967899322509766,
5.638130187988281
],
[
3.430850028991699,
1.3141200542449951,
10.109800338745117
],
[
0.9720100164413452,
0.19009000062942505,
5.571020126342773
],
[
4.858129978179932,
2.3040199279785156,
6.4417500495910645
],
[
0.3266899883747101,
1.846269965171814,
8.633930206298828
],
[
1.4170600175857544,
3.968679904937744,
2.9505300521850586
],
[
2.0965499877929688,
1.979390025138855,
6.96412992477417
],
[
2.394010066986084,
2.1840200424194336,
4.406320095062256
]
] |
[
true,
true,
true
] |
[
1,
1,
1
] | 3 |
7862629417186853632509392960681508559997502072505668600329090594819240935327579206647390176483060118318805769255435652844933461763908652794662481671068852
| 1 |
VASP
|
DFT-PBE
| null |
[
[
0.880981981754303,
-1.0067729949951172,
-0.1558620035648346
],
[
0.24285200238227844,
0.5709710121154785,
0.25743600726127625
],
[
-0.5903570055961609,
-1.6853400468826294,
0.9217119812965393
],
[
0.33025801181793213,
1.3059580326080322,
-0.07745499908924103
],
[
0.4823940098285675,
-1.529994010925293,
0.4909360110759735
],
[
0.3458229899406433,
1.5686140060424805,
-2.196089029312134
],
[
-0.8191350102424622,
-0.8967369794845581,
-0.2663330137729645
],
[
0.21585200726985931,
-0.3444640040397644,
-0.26367899775505066
],
[
0.04735900089144707,
0.9684619903564453,
1.3194069862365723
],
[
-0.07752399891614914,
-0.04152899980545044,
-0.4986580014228821
],
[
-0.6782490015029907,
-0.026527000591158867,
-0.20644700527191162
],
[
0.1226549968123436,
-0.8225690126419067,
-0.21235699951648712
],
[
-0.3098509907722473,
1.9209890365600586,
1.224869966506958
],
[
-0.8199759721755981,
0.893248975276947,
-0.18980200588703156
],
[
0.7725510001182556,
0.22171099483966827,
-0.31734099984169006
],
[
-0.1456339955329895,
-1.096021056175232,
0.16966000199317932
]
] | null |
[
[
-8.80315113067627,
-1.35592782497406,
-0.11128738522529602
],
[
-1.35592782497406,
-4.818598747253418,
-1.1864196062088013
],
[
-0.11128738522529602,
-1.1864196062088013,
-8.449300765991211
]
] | true | null | null | -51.73476 | null | 1.295297 | 2.720836 |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
MD_1086845055867124744315202
| 2024-08-16T14:48:08 |
4480647707606486925065814319919969019553039508297484459212941152583942712313587427375120594095557342565993937941252392020595716703171691372860371296271599
|
PO_4480647707606486925065814
| null | null | null |
[
"data.041_set.000_78"
] |
[
"DS_101uk70asqhq_0"
] | 2023-12-02T01:07:27 |
1023318839505931705708271678103504755963834994758238827753617111721830548102751400785853852098047759852847672967459727791898595076058147466179028172052835
|
CO_1023318839505931705708271
|
DP-GEN_Cu
|
[
"Yuzhi Zhang",
"Haidi Wang",
"Weijie Chen",
"Jinzhe Zeng",
"Linfeng Zhang",
"Han Wang",
"Weinan E"
] |
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
|
[
"Cu"
] | 1 | 15,284 | 15,286 | 297,597 | 0 | 15,284 | 0 | 15,284 | 0 | 15,284 | -63.027695 | 758.074849 | 0 | 2023-12-01T20:09:10 |
[
[
1,
1,
1
]
] |
[
3
] |
2023
|
[
1
] |
LGPL-3.0-only
|
{'source-publication': 'https://doi.org/10.1016/j.cpc.2020.107206', 'source-data': 'https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen', 'other': None}
|
10.60732/2060021e
|
12124441765667771771972675873124365835962752059250256232922392968682160259997813370152027647662198314494700743806559622964066092408299365452910039156494337
|
DS_101uk70asqhq_0
|
DP-GEN_Cu__Zhang-Wang-Chen-Zeng-Zhang-Wang-E__DS_101uk70asqhq_0
|
End of preview. Expand
in Data Studio
Dataset
DP-GEN Cu
Description
Approximately 15,000 configurations of copper used to demonstrate the DP-GEN data generator for PES machine learning models.
Additional details stored in dataset columns prepended with "dataset_".
Dataset authors
Yuzhi Zhang, Haidi Wang, Weijie Chen, Jinzhe Zeng, Linfeng Zhang, Han Wang, Weinan E
Publication
https://doi.org/10.1016/j.cpc.2020.107206
Original data link
https://www.aissquare.com/datasets/detail?pageType=datasets&name=Cu-dpgen
License
Lgpl-3.0
Number of unique molecular configurations
15286
Number of atoms
297597
Elements included
Cu
Properties included
energy, atomic forces, cauchy stress
Cite this dataset
Zhang, Y., Wang, H., Chen, W., Zeng, J., Zhang, L., Wang, H., and E, W. DP-GEN Cu. ColabFit, 2023. https://doi.org/10.60732/2060021e
- Downloads last month
- 8